4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid

C12H15ClN2O4S — CID 107090004

IUPAC4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
SMILESNC1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C12H15ClN2O4S/c13-11-6-9(3-4-10(11)12(16)17)20(18,19)15-5-1-2-8(14)7-15/h3-4,6,8H,1-2,5,7,14H2,(H,16,17)
InChIKeyYRVXCPHNOZQPEI-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.15
Rot. Bonds3

About 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid

4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid (PubChem CID 107090004) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
PubChem CID107090004
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
SMILESNC1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C12H15ClN2O4S/c13-11-6-9(3-4-10(11)12(16)17)20(18,19)15-5-1-2-8(14)7-15/h3-4,6,8H,1-2,5,7,14H2,(H,16,17)
InChIKeyYRVXCPHNOZQPEI-UHFFFAOYSA-N
XLogP1.15
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 107216439
2-chloro-4-[4-(methoxymethyl)azepan-1-yl]sulfonylbenzoic acid
CID 136547952
(3R)-1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-3-amine
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2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 119959935
4-(3-aminopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 55248008
1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-amine
CID 43605511
5-(3-aminopiperidin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
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5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid
CID 61404039
1-(2-chlorophenyl)sulfonylpiperidin-3-amine
CID 43123365

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid?
The IUPAC name of 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid (CID 107090004) is 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid.
What is the SMILES notation for 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid?
The canonical SMILES for 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid is NC1CCCN(S(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid?
The InChIKey is YRVXCPHNOZQPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c13-11-6-9(3-4-10(11)12(16)17)20(18,19)15-5-1-2-8(14)7-15/h3-4,6,8H,1-2,5,7,14H2,(H,16,17).
What are the key properties of 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid?
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid has a molecular weight of 318.78 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid is sourced from PubChem (CID 107090004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).