4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid

C13H18N2O4S2 — CID 69185191

IUPAC4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(SC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C13H18N2O4S2/c1-21(18,19)14-10-2-4-11(5-3-10)20-12-6-8-15(9-7-12)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyQIBKJDOQMHGXOO-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.29
Rot. Bonds4

About 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid

4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 69185191) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid
PubChem CID69185191
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid
SMILESCS(=O)(=O)Nc1ccc(SC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C13H18N2O4S2/c1-21(18,19)14-10-2-4-11(5-3-10)20-12-6-8-15(9-7-12)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyQIBKJDOQMHGXOO-UHFFFAOYSA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
4-[4-(methanesulfonamido)anilino]piperidine-1-carboxamide
CID 43787048
N-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 60956881
N-[4-[[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]phenyl]methanesulfonamide
CID 31268710
1-acetyl-N-(4-cyclopentylsulfanylphenyl)piperidine-4-carboxamide
CID 37400587
N-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]methanesulfonamide
CID 115966226
4-[[4-(methanesulfonamido)benzoyl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 108560518
N-[4-(4-methylsulfanylbenzoyl)phenyl]methanesulfonamide
CID 79212173
4-formyl-N-[4-(methanesulfonamido)phenyl]piperazine-1-carboxamide
CID 108875353
1-[4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690935
(2S)-2-amino-1-[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]propan-1-one
CID 99704053
N-[4-(cyclobutanecarbonyl)phenyl]methanesulfonamide
CID 43161158

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid (CID 69185191) is 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid is CS(=O)(=O)Nc1ccc(SC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid?
The InChIKey is QIBKJDOQMHGXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-21(18,19)14-10-2-4-11(5-3-10)20-12-6-8-15(9-7-12)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid?
4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methanesulfonamido)phenyl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69185191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).