N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide

C38H43N5O4S — CID 67733327

IUPACN-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide
SMILESCCCCCN(C(=O)NC)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C38H43N5O4S/c1-4-6-13-25-42(38(45)39-3)30-23-24-35-34(26-30)40-36(18-7-5-2)43(35)27-28-19-21-29(22-20-28)32-16-11-12-17-33(32)37(44)41-48(46,47)31-14-9-8-10-15-31/h8-12,14-17,19-24,26H,4-7,13,18,25,27H2,1-3H3,(H,39,45)(H,41,44)
InChIKeyBZYXTMFLISMSQM-UHFFFAOYSA-N
MW665.86 g/mol
LogP7.55
Rot. Bonds14

About N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide

N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide (PubChem CID 67733327) has the molecular formula C38H43N5O4S and a molecular weight of 665.86 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide
PubChem CID67733327
Molecular FormulaC38H43N5O4S
Molecular Weight665.86 g/mol
Exact Mass665.30
IUPAC NameN-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide
SMILESCCCCCN(C(=O)NC)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C38H43N5O4S/c1-4-6-13-25-42(38(45)39-3)30-23-24-35-34(26-30)40-36(18-7-5-2)43(35)27-28-19-21-29(22-20-28)32-16-11-12-17-33(32)37(44)41-48(46,47)31-14-9-8-10-15-31/h8-12,14-17,19-24,26H,4-7,13,18,25,27H2,1-3H3,(H,39,45)(H,41,44)
InChIKeyBZYXTMFLISMSQM-UHFFFAOYSA-N
XLogP7.55
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
1-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-3-methyl-1-pentylurea
CID 15662000
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54502111
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
[2-[4-[[6-[benzenesulfonyl(pentyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67691506
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069336
tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181505

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide (CID 67733327) is N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide is CCCCCN(C(=O)NC)c1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide?
The InChIKey is BZYXTMFLISMSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O4S/c1-4-6-13-25-42(38(45)39-3)30-23-24-35-34(26-30)40-36(18-7-5-2)43(35)27-28-19-21-29(22-20-28)32-16-11-12-17-33(32)37(44)41-48(46,47)31-14-9-8-10-15-31/h8-12,14-17,19-24,26H,4-7,13,18,25,27H2,1-3H3,(H,39,45)(H,41,44).
What are the key properties of N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide?
N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide has a molecular weight of 665.86 g/mol, XLogP of 7.55, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[4-[[2-butyl-5-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 67733327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).