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

C52H69BrN8O5S2 — CID 160927804

IUPAC4-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
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(N)cc1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CBr)cc1
InChIInChI=1S/C27H35BrN4O3S.C25H34N4O2S/c1-27(2,3)26-30-23-16-21(12-15-24(23)32(26)18-19-8-6-5-7-9-19)31(4)36(34,35)22-13-10-20(11-14-22)29-25(33)17-28;1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-13-10-19(26)11-14-21)12-15-23(22)29(24)17-18-8-6-5-7-9-18/h10-16,19H,5-9,17-18H2,1-4H3,(H,29,33);10-16,18H,5-9,17,26H2,1-4H3
InChIKeySSWGYSDJMLWDBD-UHFFFAOYSA-N
MW1030.21 g/mol
LogP11.39
Rot. Bonds12

About 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

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 (PubChem CID 160927804) has the molecular formula C52H69BrN8O5S2 and a molecular weight of 1030.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160927804
Molecular FormulaC52H69BrN8O5S2
Molecular Weight1030.21 g/mol
Exact Mass1028.40
IUPAC Name4-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
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(N)cc1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CBr)cc1
InChIInChI=1S/C27H35BrN4O3S.C25H34N4O2S/c1-27(2,3)26-30-23-16-21(12-15-24(23)32(26)18-19-8-6-5-7-9-19)31(4)36(34,35)22-13-10-20(11-14-22)29-25(33)17-28;1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-13-10-19(26)11-14-21)12-15-23(22)29(24)17-18-8-6-5-7-9-18/h10-16,19H,5-9,17-18H2,1-4H3,(H,29,33);10-16,18H,5-9,17,26H2,1-4H3
InChIKeySSWGYSDJMLWDBD-UHFFFAOYSA-N
XLogP11.39
TPSA165.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.21
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
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
4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide
CID 157189595
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
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-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,3,5-tetramethylpyrazole-4-sulfonamide
CID 11178925
4-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-ethylsulfamoyl]anilino]-4-oxobutanoic acid
CID 69261442
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 11465273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(N)cc1.CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CBr)cc1.
What is the InChIKey of 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?
The InChIKey is SSWGYSDJMLWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN4O3S.C25H34N4O2S/c1-27(2,3)26-30-23-16-21(12-15-24(23)32(26)18-19-8-6-5-7-9-19)31(4)36(34,35)22-13-10-20(11-14-22)29-25(33)17-28;1-25(2,3)24-27-22-16-20(28(4)32(30,31)21-13-10-19(26)11-14-21)12-15-23(22)29(24)17-18-8-6-5-7-9-18/h10-16,19H,5-9,17-18H2,1-4H3,(H,29,33);10-16,18H,5-9,17,26H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1030.21 g/mol, XLogP of 11.39, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160927804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).