3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide

C27H31ClN4O3S — CID 174361161

IUPAC3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
SMILESCCCCCS(N)(=O)=O.Cc1nc2ccc(C(N)=O)cc2n1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClN3O.C5H13NO2S/c1-14-25-20-10-9-17(22(24)27)12-21(20)26(14)13-18-8-7-16(11-19(18)23)15-5-3-2-4-6-15;1-2-3-4-5-9(6,7)8/h2-12H,13H2,1H3,(H2,24,27);2-5H2,1H3,(H2,6,7,8)
InChIKeyFYWBNIQWSDMAQE-UHFFFAOYSA-N
MW527.09 g/mol
LogP5.28
Rot. Bonds8

About 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide

3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide (PubChem CID 174361161) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide.

Molecular Properties

Compound Name3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
PubChem CID174361161
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
SMILESCCCCCS(N)(=O)=O.Cc1nc2ccc(C(N)=O)cc2n1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClN3O.C5H13NO2S/c1-14-25-20-10-9-17(22(24)27)12-21(20)26(14)13-18-8-7-16(11-19(18)23)15-5-3-2-4-6-15;1-2-3-4-5-9(6,7)8/h2-12H,13H2,1H3,(H2,24,27);2-5H2,1H3,(H2,6,7,8)
InChIKeyFYWBNIQWSDMAQE-UHFFFAOYSA-N
XLogP5.28
TPSA121.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 174361162
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-N-(1-phenylethenylsulfonyl)benzimidazole-5-carboxamide
CID 18467639
3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18681118
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
2-butyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
CID 139615644
N-(butylsulfamoyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18467562
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508782
2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 163791443
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide?
The IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide (CID 174361161) is 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide.
What is the SMILES notation for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide?
The canonical SMILES for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide is CCCCCS(N)(=O)=O.Cc1nc2ccc(C(N)=O)cc2n1Cc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide?
The InChIKey is FYWBNIQWSDMAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O.C5H13NO2S/c1-14-25-20-10-9-17(22(24)27)12-21(20)26(14)13-18-8-7-16(11-19(18)23)15-5-3-2-4-6-15;1-2-3-4-5-9(6,7)8/h2-12H,13H2,1H3,(H2,24,27);2-5H2,1H3,(H2,6,7,8).
What are the key properties of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide?
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide has a molecular weight of 527.09 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide is sourced from PubChem (CID 174361161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).