N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide

C27H32N4O3S — CID 69260367

IUPACN-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3CC2C[C@H]3C=CC2C3)cc1
InChIInChI=1S/C27H32N4O3S/c1-17(32)28-21-7-10-23(11-8-21)35(33,34)30-22-9-12-25-24(15-22)29-26(27(2,3)4)31(25)16-20-14-18-5-6-19(20)13-18/h5-12,15,18-20,30H,13-14,16H2,1-4H3,(H,28,32)/t18-,19?,20?/m0/s1
InChIKeyGJTJYASFOWWLKX-HDYDNRTBSA-N
MW492.65 g/mol
LogP5.31
Rot. Bonds6

About N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide

N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide (PubChem CID 69260367) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide
PubChem CID69260367
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3CC2C[C@H]3C=CC2C3)cc1
InChIInChI=1S/C27H32N4O3S/c1-17(32)28-21-7-10-23(11-8-21)35(33,34)30-22-9-12-25-24(15-22)29-26(27(2,3)4)31(25)16-20-14-18-5-6-19(20)13-18/h5-12,15,18-20,30H,13-14,16H2,1-4H3,(H,28,32)/t18-,19?,20?/m0/s1
InChIKeyGJTJYASFOWWLKX-HDYDNRTBSA-N
XLogP5.31
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-[(4-acetamidophenyl)sulfonylamino]-2-tert-butylbenzimidazol-1-yl]acetate
CID 91152794
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
N-[2-tert-butyl-1-(cyclooctylmethyl)benzimidazol-5-yl]acetamide;molecular hydrogen
CID 143022132
N-[4-[1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]ethylsulfamoyl]phenyl]acetamide
CID 90732105
2-[5-[(4-acetamidophenyl)sulfonylamino]-2-ethylbenzimidazol-1-yl]ethyl methanesulfonate
CID 143022326
N-[4-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]acetamide
CID 118945803
N-[4-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]phenyl]acetamide
CID 39343485
N-[[5-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-2-pyridinyl]methyl]acetamide
CID 118945867
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
CID 24785648
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylacetamide;2-tert-butyl-1-(cyclohexylmethyl)-N-methylbenzimidazol-5-amine
CID 159730971
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
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide (CID 69260367) is N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3CC2C[C@H]3C=CC2C3)cc1.
What is the InChIKey of N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide?
The InChIKey is GJTJYASFOWWLKX-HDYDNRTBSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-17(32)28-21-7-10-23(11-8-21)35(33,34)30-22-9-12-25-24(15-22)29-26(27(2,3)4)31(25)16-20-14-18-5-6-19(20)13-18/h5-12,15,18-20,30H,13-14,16H2,1-4H3,(H,28,32)/t18-,19?,20?/m0/s1.
What are the key properties of N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide?
N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 492.65 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-tert-butylbenzimidazol-5-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 69260367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).