2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C30H32ClN3O5S — CID 25004772

IUPAC2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCCS(=O)(=O)NC(=O)c1cc(C)c2nc(CC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3Cl)c2c1
InChIInChI=1S/C30H32ClN3O5S/c1-4-6-9-14-40(38,39)33-29(35)22-15-19(3)28-26(17-22)34(27(5-2)32-28)18-21-13-12-20(16-25(21)31)23-10-7-8-11-24(23)30(36)37/h7-8,10-13,15-17H,4-6,9,14,18H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyLGUBNGSDXKBUGD-UHFFFAOYSA-N
MW582.12 g/mol
LogP6.22
Rot. Bonds11

About 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 25004772) has the molecular formula C30H32ClN3O5S and a molecular weight of 582.12 g/mol. Its IUPAC name is 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID25004772
Molecular FormulaC30H32ClN3O5S
Molecular Weight582.12 g/mol
Exact Mass581.18
IUPAC Name2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCCS(=O)(=O)NC(=O)c1cc(C)c2nc(CC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3Cl)c2c1
InChIInChI=1S/C30H32ClN3O5S/c1-4-6-9-14-40(38,39)33-29(35)22-15-19(3)28-26(17-22)34(27(5-2)32-28)18-21-13-12-20(16-25(21)31)23-10-7-8-11-24(23)30(36)37/h7-8,10-13,15-17H,4-6,9,14,18H2,1-3H3,(H,33,35)(H,36,37)
InChIKeyLGUBNGSDXKBUGD-UHFFFAOYSA-N
XLogP6.22
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.12
LogP ≤ 56.22
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-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87549971
2-[4-[[4-methyl-6-[(2-methyl-3-oxo-3-phenylpropyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57018987
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
2-[4-[[6-[2-(3-methoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57380416
2-[4-[[6-[(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)amino]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54171740
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
2-[4-[[6-[carbamoyl(pentyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 70051522
2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87743364
2-[4-[[6-[[(2R)-1-[3-(dimethylamino)propanoylsulfanyl]-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87550379

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 25004772) is 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCCS(=O)(=O)NC(=O)c1cc(C)c2nc(CC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3Cl)c2c1.
What is the InChIKey of 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LGUBNGSDXKBUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5S/c1-4-6-9-14-40(38,39)33-29(35)22-15-19(3)28-26(17-22)34(27(5-2)32-28)18-21-13-12-20(16-25(21)31)23-10-7-8-11-24(23)30(36)37/h7-8,10-13,15-17H,4-6,9,14,18H2,1-3H3,(H,33,35)(H,36,37).
What are the key properties of 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 582.12 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 25004772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).