1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate

C112H160ClN17O16S3 — CID 91056509

IUPAC1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1NC(=O)NNc1ccc(S(C)(=O)=O)cc1C#N.Cc1ccc(C)c(NC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c1
InChIInChI=1S/C32H47N5O4.C31H44ClN5O3.C31H46N4O4S.C18H23N3O5S2/c1-5-8-9-10-11-12-13-14-15-18-23-41-30(38)25-21-22-29(40-4)26(24-25)33-31(39)34-35-32-36(6-2)27-19-16-17-20-28(27)37(32)7-3;1-4-7-8-9-10-11-12-13-14-17-22-40-29(38)24-20-21-25(32)26(23-24)33-30(39)34-35-31-36(5-2)27-18-15-16-19-28(27)37(31)6-3;1-8-9-10-11-12-13-18-39-28-17-14-24(31(5,6)22-30(2,3)4)20-27(28)33-29(36)35-34-26-16-15-25(40(7,37)38)19-23(26)21-32;1-11-6-7-12(2)14(8-11)19-18(22)21-20-15-10-17(28(5,25)26)16(9-13(15)3)27(4,23)24/h16-17,19-22,24H,5-15,18,23H2,1-4H3,(H2,33,34,39);15-16,18-21,23H,4-14,17,22H2,1-3H3,(H2,33,34,39);14-17,19-20,34H,8-13,18,22H2,1-7H3,(H2,33,35,36);6-10,20H,1-5H3,(H2,19,21,22)
InChIKeyRPPKQIOTYRATOH-UHFFFAOYSA-N
MW2132.27 g/mol
LogP25.19
Rot. Bonds52

About 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate

1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate (PubChem CID 91056509) has the molecular formula C112H160ClN17O16S3 and a molecular weight of 2132.27 g/mol. Its IUPAC name is 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate.

Molecular Properties

Compound Name1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate
PubChem CID91056509
Molecular FormulaC112H160ClN17O16S3
Molecular Weight2132.27 g/mol
Exact Mass2130.11
IUPAC Name1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1NC(=O)NNc1ccc(S(C)(=O)=O)cc1C#N.Cc1ccc(C)c(NC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c1
InChIInChI=1S/C32H47N5O4.C31H44ClN5O3.C31H46N4O4S.C18H23N3O5S2/c1-5-8-9-10-11-12-13-14-15-18-23-41-30(38)25-21-22-29(40-4)26(24-25)33-31(39)34-35-32-36(6-2)27-19-16-17-20-28(27)37(32)7-3;1-4-7-8-9-10-11-12-13-14-17-22-40-29(38)24-20-21-25(32)26(23-24)33-30(39)34-35-31-36(5-2)27-18-15-16-19-28(27)37(31)6-3;1-8-9-10-11-12-13-18-39-28-17-14-24(31(5,6)22-30(2,3)4)20-27(28)33-29(36)35-34-26-16-15-25(40(7,37)38)19-23(26)21-32;1-11-6-7-12(2)14(8-11)19-18(22)21-20-15-10-17(28(5,25)26)16(9-13(15)3)27(4,23)24/h16-17,19-22,24H,5-15,18,23H2,1-4H3,(H2,33,34,39);15-16,18-21,23H,4-14,17,22H2,1-3H3,(H2,33,34,39);14-17,19-20,34H,8-13,18,22H2,1-7H3,(H2,33,35,36);6-10,20H,1-5H3,(H2,19,21,22)
InChIKeyRPPKQIOTYRATOH-UHFFFAOYSA-N
XLogP25.19
TPSA430.29 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds52
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002132.27
LogP ≤ 525.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate with MolForge

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Related Compounds

bis(1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-(4,5-dicyano-2-methylanilino)urea);1-[[2,4-bis(2-methylbutan-2-yl)phenoxy]methyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;2-formyl-5-methylsulfonylbenzonitrile
CID 91201506
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]phenyl]butanamide;1-(2-chloro-5-methylphenyl)-3-[(1,3-diethyl-5,6-dimethylbenzimidazol-2-ylidene)amino]urea;dodecyl 4-chloro-3-[[(Z)-(5-chloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 4-chloro-3-[[(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate
CID 91130625
N-[4-chloro-3-[(4,5-dicyano-2-methylanilino)carbamoylamino]phenyl]-2-(2,4-dimethylphenoxy)butanamide;1-(4,5-dicyano-2-methylanilino)-3-(3-phenoxypropyl)urea;1-[3-(3,5-diethoxyphenoxy)propyl]-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 2-[[3-[(2-chloro-4,5-dicyanoanilino)carbamoylamino]-5-[(2-dodecoxy-2-oxoethyl)sulfamoyl]phenyl]sulfonylamino]acetate
CID 90952970
1-[2-chloro-5-[hexadecyl(methyl)sulfamoyl]phenyl]-3-[(3-ethyl-1,3-benzothiazol-2-ylidene)amino]urea
CID 59042808
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
octyl 3-[[2-(3-benzyl-4-ethoxy-5-hydroxy-2-oxoimidazol-1-yl)-3-[4-(hydroxymethyl)phenyl]-3-oxopropanoyl]amino]-4-methoxybenzoate
CID 90819473
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
3-benzamido-N-(2-butoxy-5-methoxyphenyl)-4-methylbenzamide
CID 55674446
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
4-hexoxy-3-methoxy-N-(3-methylsulfonylphenyl)benzamide
CID 9071230

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate?
The IUPAC name of 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate (CID 91056509) is 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate.
What is the SMILES notation for 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate?
The canonical SMILES for 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)NN=c2n(CC)c3ccccc3n2CC)c1.CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1NC(=O)NNc1ccc(S(C)(=O)=O)cc1C#N.Cc1ccc(C)c(NC(=O)NNc2cc(S(C)(=O)=O)c(S(C)(=O)=O)cc2C)c1.
What is the InChIKey of 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate?
The InChIKey is RPPKQIOTYRATOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O4.C31H44ClN5O3.C31H46N4O4S.C18H23N3O5S2/c1-5-8-9-10-11-12-13-14-15-18-23-41-30(38)25-21-22-29(40-4)26(24-25)33-31(39)34-35-32-36(6-2)27-19-16-17-20-28(27)37(32)7-3;1-4-7-8-9-10-11-12-13-14-17-22-40-29(38)24-20-21-25(32)26(23-24)33-30(39)34-35-31-36(5-2)27-18-15-16-19-28(27)37(31)6-3;1-8-9-10-11-12-13-18-39-28-17-14-24(31(5,6)22-30(2,3)4)20-27(28)33-29(36)35-34-26-16-15-25(40(7,37)38)19-23(26)21-32;1-11-6-7-12(2)14(8-11)19-18(22)21-20-15-10-17(28(5,25)26)16(9-13(15)3)27(4,23)24/h16-17,19-22,24H,5-15,18,23H2,1-4H3,(H2,33,34,39);15-16,18-21,23H,4-14,17,22H2,1-3H3,(H2,33,34,39);14-17,19-20,34H,8-13,18,22H2,1-7H3,(H2,33,35,36);6-10,20H,1-5H3,(H2,19,21,22).
What are the key properties of 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate?
1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate has a molecular weight of 2132.27 g/mol, XLogP of 25.19, 52 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-methylsulfonylanilino)-3-[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]urea;1-(2,5-dimethylphenyl)-3-[2-methyl-4,5-bis(methylsulfonyl)anilino]urea;dodecyl 4-chloro-3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]benzoate;dodecyl 3-[[(1,3-diethylbenzimidazol-2-ylidene)amino]carbamoylamino]-4-methoxybenzoate is sourced from PubChem (CID 91056509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).