4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C39H43N5O5S2 — CID 22729987

IUPAC4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESCCCCc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)cc3)ccc2n1CC1CCCCC1
InChIInChI=1S/C39H43N5O5S2/c1-2-3-14-38-41-35-25-31(19-22-36(35)43(38)27-28-10-6-4-7-11-28)29-15-17-30(18-16-29)39(45)42-51(48,49)33-20-21-34(37(26-33)44(46)47)40-23-24-50-32-12-8-5-9-13-32/h5,8-9,12-13,15-22,25-26,28,40H,2-4,6-7,10-11,14,23-24,27H2,1H3,(H,42,45)
InChIKeyNPJPOJXOHFORMN-UHFFFAOYSA-N
MW725.94 g/mol
LogP8.86
Rot. Bonds15

About 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 22729987) has the molecular formula C39H43N5O5S2 and a molecular weight of 725.94 g/mol. Its IUPAC name is 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID22729987
Molecular FormulaC39H43N5O5S2
Molecular Weight725.94 g/mol
Exact Mass725.27
IUPAC Name4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESCCCCc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)cc3)ccc2n1CC1CCCCC1
InChIInChI=1S/C39H43N5O5S2/c1-2-3-14-38-41-35-25-31(19-22-36(35)43(38)27-28-10-6-4-7-11-28)29-15-17-30(18-16-29)39(45)42-51(48,49)33-20-21-34(37(26-33)44(46)47)40-23-24-50-32-12-8-5-9-13-32/h5,8-9,12-13,15-22,25-26,28,40H,2-4,6-7,10-11,14,23-24,27H2,1H3,(H,42,45)
InChIKeyNPJPOJXOHFORMN-UHFFFAOYSA-N
XLogP8.86
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(cyclohexylmethyl)pyrazol-4-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730263
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
4-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzothiazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730346
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730498
4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11707282
4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 169271900
4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420

Frequently Asked Questions

What is the IUPAC name of 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 22729987) is 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is CCCCc1nc2cc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCSc5ccccc5)c([N+](=O)[O-])c4)cc3)ccc2n1CC1CCCCC1.
What is the InChIKey of 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is NPJPOJXOHFORMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O5S2/c1-2-3-14-38-41-35-25-31(19-22-36(35)43(38)27-28-10-6-4-7-11-28)29-15-17-30(18-16-29)39(45)42-51(48,49)33-20-21-34(37(26-33)44(46)47)40-23-24-50-32-12-8-5-9-13-32/h5,8-9,12-13,15-22,25-26,28,40H,2-4,6-7,10-11,14,23-24,27H2,1H3,(H,42,45).
What are the key properties of 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 725.94 g/mol, XLogP of 8.86, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 22729987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).