7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid

C107H133N15O26S9 — CID 160635633

IUPAC7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.COc1c(NC(=O)c2cc3cccc(N)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCNCC5)cc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C37H45N5O9S3.C32H37N5O7S3.C21H25N3O4S2.C16H22N2O6S.CH4/c1-36(2,3)25-21-28(31(50-7)29(22-25)40-53(8,46)47)39-34(44)30-20-24-10-9-11-27(32(24)52-30)38-33(43)23-12-14-26(15-13-23)54(48,49)42-18-16-41(17-19-42)35(45)51-37(4,5)6;1-32(2,3)22-18-25(28(44-4)26(19-22)36-46(5,40)41)35-31(39)27-17-21-7-6-8-24(29(21)45-27)34-30(38)20-9-11-23(12-10-20)47(42,43)37-15-13-33-14-16-37;1-21(2,3)13-10-15(18(28-4)16(11-13)24-30(5,26)27)23-20(25)17-9-12-7-6-8-14(22)19(12)29-17;1-16(2,3)24-15(21)17-8-10-18(11-9-17)25(22,23)13-6-4-12(5-7-13)14(19)20;/h9-15,20-22,40H,16-19H2,1-8H3,(H,38,43)(H,39,44);6-12,17-19,33,36H,13-16H2,1-5H3,(H,34,38)(H,35,39);6-11,24H,22H2,1-5H3,(H,23,25);4-7H,8-11H2,1-3H3,(H,19,20);1H4
InChIKeyRIMUECSBRLASCX-UHFFFAOYSA-N
MW2333.92 g/mol
LogP17.68
Rot. Bonds26

About 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid

7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 160635633) has the molecular formula C107H133N15O26S9 and a molecular weight of 2333.92 g/mol. Its IUPAC name is 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
PubChem CID160635633
Molecular FormulaC107H133N15O26S9
Molecular Weight2333.92 g/mol
Exact Mass2331.70
IUPAC Name7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
SMILESC.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.COc1c(NC(=O)c2cc3cccc(N)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCNCC5)cc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C37H45N5O9S3.C32H37N5O7S3.C21H25N3O4S2.C16H22N2O6S.CH4/c1-36(2,3)25-21-28(31(50-7)29(22-25)40-53(8,46)47)39-34(44)30-20-24-10-9-11-27(32(24)52-30)38-33(43)23-12-14-26(15-13-23)54(48,49)42-18-16-41(17-19-42)35(45)51-37(4,5)6;1-32(2,3)22-18-25(28(44-4)26(19-22)36-46(5,40)41)35-31(39)27-17-21-7-6-8-24(29(21)45-27)34-30(38)20-9-11-23(12-10-20)47(42,43)37-15-13-33-14-16-37;1-21(2,3)13-10-15(18(28-4)16(11-13)24-30(5,26)27)23-20(25)17-9-12-7-6-8-14(22)19(12)29-17;1-16(2,3)24-15(21)17-8-10-18(11-9-17)25(22,23)13-6-4-12(5-7-13)14(19)20;/h9-15,20-22,40H,16-19H2,1-8H3,(H,38,43)(H,39,44);6-12,17-19,33,36H,13-16H2,1-5H3,(H,34,38)(H,35,39);6-11,24H,22H2,1-5H3,(H,23,25);4-7H,8-11H2,1-3H3,(H,19,20);1H4
InChIKeyRIMUECSBRLASCX-UHFFFAOYSA-N
XLogP17.68
TPSA558.27 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002333.92
LogP ≤ 517.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid with MolForge

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(dimethylcarbamoylamino)-1-benzothiophene-2-carboxamide
CID 10414278
ethyl 4-[4-(naphthalen-1-ylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 23881284
tert-butyl 3-[4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 66985896
tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 67491588
tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 67491319
N-[2-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoyl]-1-benzothiophen-7-yl]-6-[(4-methylpiperazin-1-yl)amino]pyridine-3-carboxamide;ethane
CID 142819788
bis(7-benzamido-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide);N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]pyridine-2-carboxamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]quinoxaline-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-(methylamino)-1-benzothiophene-2-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-methyl-1H-indole-2-carboxamide
CID 159836697
tert-butyl 4-[[2-[2-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]acetyl]-1-methylindol-7-yl]methyl]piperidine-1-carboxylate
CID 58608272
2,2,2-trichloroethyl 4-[1-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1H-indol-7-yl]ethyl]piperazine-1-carboxylate
CID 68532295
4-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;N-(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-4-yl]pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-nitro-1-benzothiophene-2-carboxamide;methane;4-nitro-1-benzothiophene-2-carboxylic acid;pyridine-3-carboxylic acid
CID 159702940
6-(benzylamino)-N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide;N-[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]-6-(cyclohexylmethylamino)pyridine-3-carboxamide;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[5-(morpholine-4-carbonyl)pyridine-3-carbonyl]amino]indole-2-carboxamide;methane
CID 159832886
tert-butyl 4-[4-(cyanomethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954612

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid (CID 160635633) is 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid is C.CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1.COc1c(NC(=O)c2cc3cccc(N)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.COc1c(NC(=O)c2cc3cccc(NC(=O)c4ccc(S(=O)(=O)N5CCNCC5)cc4)c3s2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is RIMUECSBRLASCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O9S3.C32H37N5O7S3.C21H25N3O4S2.C16H22N2O6S.CH4/c1-36(2,3)25-21-28(31(50-7)29(22-25)40-53(8,46)47)39-34(44)30-20-24-10-9-11-27(32(24)52-30)38-33(43)23-12-14-26(15-13-23)54(48,49)42-18-16-41(17-19-42)35(45)51-37(4,5)6;1-32(2,3)22-18-25(28(44-4)26(19-22)36-46(5,40)41)35-31(39)27-17-21-7-6-8-24(29(21)45-27)34-30(38)20-9-11-23(12-10-20)47(42,43)37-15-13-33-14-16-37;1-21(2,3)13-10-15(18(28-4)16(11-13)24-30(5,26)27)23-20(25)17-9-12-7-6-8-14(22)19(12)29-17;1-16(2,3)24-15(21)17-8-10-18(11-9-17)25(22,23)13-6-4-12(5-7-13)14(19)20;/h9-15,20-22,40H,16-19H2,1-8H3,(H,38,43)(H,39,44);6-12,17-19,33,36H,13-16H2,1-5H3,(H,34,38)(H,35,39);6-11,24H,22H2,1-5H3,(H,23,25);4-7H,8-11H2,1-3H3,(H,19,20);1H4.
What are the key properties of 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid?
7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 2333.92 g/mol, XLogP of 17.68, 26 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-benzothiophene-2-carboxamide;tert-butyl 4-[4-[[2-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-1-benzothiophen-7-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-7-[(4-piperazin-1-ylsulfonylbenzoyl)amino]-1-benzothiophene-2-carboxamide;methane;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 160635633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).