5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid

C14H20N2O4S — CID 61404039

IUPAC5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC(N)C2)cc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-9-6-10(2)13(7-12(9)14(17)18)21(19,20)16-5-3-4-11(15)8-16/h6-7,11H,3-5,8,15H2,1-2H3,(H,17,18)
InChIKeyLLNMRKLRPIUIDX-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.11
Rot. Bonds3

About 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid

5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid (PubChem CID 61404039) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid
PubChem CID61404039
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC(N)C2)cc1C(=O)O
InChIInChI=1S/C14H20N2O4S/c1-9-6-10(2)13(7-12(9)14(17)18)21(19,20)16-5-3-4-11(15)8-16/h6-7,11H,3-5,8,15H2,1-2H3,(H,17,18)
InChIKeyLLNMRKLRPIUIDX-UHFFFAOYSA-N
XLogP1.11
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-2,4-dimethylbenzoic acid
CID 107215896
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1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120705990
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-3-amine
CID 119959644
N-[3-(3-aminopiperidin-1-yl)sulfonyl-4-methylphenyl]acetamide
CID 60777997
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-3-amine
CID 43605392
4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid
CID 79187784
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
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2-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 107215006

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid (CID 61404039) is 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)N2CCCC(N)C2)cc1C(=O)O.
What is the InChIKey of 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid?
The InChIKey is LLNMRKLRPIUIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-6-10(2)13(7-12(9)14(17)18)21(19,20)16-5-3-4-11(15)8-16/h6-7,11H,3-5,8,15H2,1-2H3,(H,17,18).
What are the key properties of 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid?
5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 61404039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).