4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid

C12H15FN2O4S — CID 79187784

IUPAC4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid
SMILESNC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C12H15FN2O4S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)15-5-1-2-9(14)7-15/h3-4,6,9H,1-2,5,7,14H2,(H,16,17)
InChIKeyWLYDKZUBTCRPEC-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.64
Rot. Bonds3

About 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid

4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid (PubChem CID 79187784) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid
PubChem CID79187784
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid
SMILESNC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C12H15FN2O4S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)15-5-1-2-9(14)7-15/h3-4,6,9H,1-2,5,7,14H2,(H,16,17)
InChIKeyWLYDKZUBTCRPEC-UHFFFAOYSA-N
XLogP0.64
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 79187207
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965106
(3S)-1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-3-amine
CID 166174792
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 79186864
3-amino-4-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 81470671
5-(3-aminopiperidin-1-yl)sulfonyl-2,4-dimethylbenzoic acid
CID 61404039
1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120708382
1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-3-amine
CID 120706061
1-(2-fluoro-5-methylsulfonylphenyl)sulfonylpiperidin-3-amine
CID 43455224
1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706060
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 18086440

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid?
The IUPAC name of 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid (CID 79187784) is 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid?
The canonical SMILES for 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid is NC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid?
The InChIKey is WLYDKZUBTCRPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c13-10-6-8(12(16)17)3-4-11(10)20(18,19)15-5-1-2-9(14)7-15/h3-4,6,9H,1-2,5,7,14H2,(H,16,17).
What are the key properties of 4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid?
4-(3-aminopiperidin-1-yl)sulfonyl-3-fluorobenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.64, 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-3-fluorobenzoic acid is sourced from PubChem (CID 79187784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).