3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid

C13H17ClN2O4S — CID 82875851

IUPAC3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-8-11(13(17)18)6-9(14)7-12(8)21(19,20)16-4-2-10(15)3-5-16/h6-7,10H,2-5,15H2,1H3,(H,17,18)
InChIKeyPMSPCXLUAXCUOQ-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.46
Rot. Bonds3

About 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid

3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid (PubChem CID 82875851) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
PubChem CID82875851
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CCC(N)CC1
InChIInChI=1S/C13H17ClN2O4S/c1-8-11(13(17)18)6-9(14)7-12(8)21(19,20)16-4-2-10(15)3-5-16/h6-7,10H,2-5,15H2,1H3,(H,17,18)
InChIKeyPMSPCXLUAXCUOQ-UHFFFAOYSA-N
XLogP1.46
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
CID 82883111
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
CID 114408252
5-chloro-3-(2-cyclopropylethylsulfonyl)-2-methylbenzoic acid
CID 82891153
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
5-chloro-3-[[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]sulfonyl]-2-methylbenzoic acid
CID 166279422
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
5-chloro-2-fluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215060
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82890696
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971677

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
The IUPAC name of 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid (CID 82875851) is 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid.
What is the SMILES notation for 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
The canonical SMILES for 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)N1CCC(N)CC1.
What is the InChIKey of 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
The InChIKey is PMSPCXLUAXCUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-8-11(13(17)18)6-9(14)7-12(8)21(19,20)16-4-2-10(15)3-5-16/h6-7,10H,2-5,15H2,1H3,(H,17,18).
What are the key properties of 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid has a molecular weight of 332.81 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid is sourced from PubChem (CID 82875851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).