3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate

C19H17ClN3O4S- — CID 6985862

IUPAC3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c1
InChIInChI=1S/C19H18ClN3O4S/c20-14-4-5-16-17(11-14)22-18(21-16)12-6-8-23(9-7-12)28(26,27)15-3-1-2-13(10-15)19(24)25/h1-5,10-12H,6-9H2,(H,21,22)(H,24,25)/p-1
InChIKeyCDRPXABRQZGCDX-UHFFFAOYSA-M
MW418.88 g/mol
LogP2.15
Rot. Bonds4

About 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate

3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 6985862) has the molecular formula C19H17ClN3O4S- and a molecular weight of 418.88 g/mol. Its IUPAC name is 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
PubChem CID6985862
Molecular FormulaC19H17ClN3O4S-
Molecular Weight418.88 g/mol
Exact Mass418.06
IUPAC Name3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c1
InChIInChI=1S/C19H18ClN3O4S/c20-14-4-5-16-17(11-14)22-18(21-16)12-6-8-23(9-7-12)28(26,27)15-3-1-2-13(10-15)19(24)25/h1-5,10-12H,6-9H2,(H,21,22)(H,24,25)/p-1
InChIKeyCDRPXABRQZGCDX-UHFFFAOYSA-M
XLogP2.15
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836
6-chloro-2-[1-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 98111895
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
4-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 6985710
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
1-[3-[3-(6-methyl-1H-benzimidazol-2-yl)azetidin-1-yl]sulfonylphenyl]ethanone
CID 71783831
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
4-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 1429871
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 121038084
3-piperazin-4-ium-1-ylsulfonylbenzoate
CID 39369371
2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582851

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate (CID 6985862) is 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate is O=C([O-])c1cccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)c1.
What is the InChIKey of 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is CDRPXABRQZGCDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18ClN3O4S/c20-14-4-5-16-17(11-14)22-18(21-16)12-6-8-23(9-7-12)28(26,27)15-3-1-2-13(10-15)19(24)25/h1-5,10-12H,6-9H2,(H,21,22)(H,24,25)/p-1.
What are the key properties of 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate?
3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 418.88 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 6985862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).