3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide

C52H70N8O5S2 — CID 159700775

IUPAC3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCCCC2)c1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C27H36N4O3S.C25H34N4O2S/c1-19(32)28-21-12-9-13-23(16-21)35(33,34)30(5)22-14-15-25-24(17-22)29-26(27(2,3)4)31(25)18-20-10-7-6-8-11-20;1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-12-8-11-19(26)15-21)13-14-23(22)29(24)17-18-9-6-5-7-10-18/h9,12-17,20H,6-8,10-11,18H2,1-5H3,(H,28,32);8,11-16,18H,5-7,9-10,17,26H2,1-4H3
InChIKeyMXOZSQWNGKKSGQ-UHFFFAOYSA-N
MW951.32 g/mol
LogP11.02
Rot. Bonds11

About 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide

3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide (PubChem CID 159700775) has the molecular formula C52H70N8O5S2 and a molecular weight of 951.32 g/mol. Its IUPAC name is 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
PubChem CID159700775
Molecular FormulaC52H70N8O5S2
Molecular Weight951.32 g/mol
Exact Mass950.49
IUPAC Name3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCCCC2)c1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C27H36N4O3S.C25H34N4O2S/c1-19(32)28-21-12-9-13-23(16-21)35(33,34)30(5)22-14-15-25-24(17-22)29-26(27(2,3)4)31(25)18-20-10-7-6-8-11-20;1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-12-8-11-19(26)15-21)13-14-23(22)29(24)17-18-9-6-5-7-10-18/h9,12-17,20H,6-8,10-11,18H2,1-5H3,(H,28,32);8,11-16,18H,5-7,9-10,17,26H2,1-4H3
InChIKeyMXOZSQWNGKKSGQ-UHFFFAOYSA-N
XLogP11.02
TPSA165.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.32
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-bromo-N-[4-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 160927804
N-[2-tert-butyl-1-(cyclooctylmethyl)benzimidazol-5-yl]acetamide;molecular hydrogen
CID 143022132
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 159730971
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 11168165
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 11465273
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 11178925
N-[3-amino-4-(cyclohexylmethylamino)phenyl]-N-methylthiophene-2-sulfonamide;N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide
CID 159574203
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide?
The IUPAC name of 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide (CID 159700775) is 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide is CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCCCC2)c1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide?
The InChIKey is MXOZSQWNGKKSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S.C25H34N4O2S/c1-19(32)28-21-12-9-13-23(16-21)35(33,34)30(5)22-14-15-25-24(17-22)29-26(27(2,3)4)31(25)18-20-10-7-6-8-11-20;1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-12-8-11-19(26)15-21)13-14-23(22)29(24)17-18-9-6-5-7-10-18/h9,12-17,20H,6-8,10-11,18H2,1-5H3,(H,28,32);8,11-16,18H,5-7,9-10,17,26H2,1-4H3.
What are the key properties of 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide?
3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide has a molecular weight of 951.32 g/mol, XLogP of 11.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[3-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 159700775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).