3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone

C18H17ClN4O3S — CID 25161497

IUPAC3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H17ClN4O3S/c19-14-2-1-3-15(11-14)27(25,26)23-8-6-22(7-9-23)18(24)13-4-5-16-17(10-13)21-12-20-16/h1-5,10-12H,6-9H2,(H,20,21)
InChIKeyYRKXRXIMRBUCOP-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.36
Rot. Bonds3

About 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 25161497) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID25161497
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H17ClN4O3S/c19-14-2-1-3-15(11-14)27(25,26)23-8-6-22(7-9-23)18(24)13-4-5-16-17(10-13)21-12-20-16/h1-5,10-12H,6-9H2,(H,20,21)
InChIKeyYRKXRXIMRBUCOP-UHFFFAOYSA-N
XLogP2.36
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dichloro-2-pyridinyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132339
N-(4chlorophenethyl)-1H-benzo[d]imidazole-5-carboxamide
CID 2098715
N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 3614184
2-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190740
1-[4-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 2469376
6-chloro-N-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 10476858
N-[(3-chlorophenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 2548252
2-[4-(3,4-Dichloro-phenylsulfamoyl)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10115542
2-[4-(4-Chloro-benzenesulfonyl)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10179864
2-[4-(4-Chloro-phenylsulfamoyl)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10180876
1-[(3-chloro-2-pyridinyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132181
1-[(5-chloro-2-pyridinyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132341

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone (CID 25161497) is 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YRKXRXIMRBUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-14-2-1-3-15(11-14)27(25,26)23-8-6-22(7-9-23)18(24)13-4-5-16-17(10-13)21-12-20-16/h1-5,10-12H,6-9H2,(H,20,21).
What are the key properties of 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 404.88 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 25161497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).