(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid

C14H18N2O6S — CID 90906612

IUPAC(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)O)CN(C(=O)O)C2)cc1
InChIInChI=1S/C14H18N2O6S/c1-9-2-4-12(5-3-9)23(21,22)15-11-6-10(13(17)18)7-16(8-11)14(19)20/h2-5,10-11,15H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyVCFKDZURJBWRHO-QWRGUYRKSA-N
MW342.37 g/mol
LogP0.73
Rot. Bonds4

About (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid

(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid (PubChem CID 90906612) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid
PubChem CID90906612
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)O)CN(C(=O)O)C2)cc1
InChIInChI=1S/C14H18N2O6S/c1-9-2-4-12(5-3-9)23(21,22)15-11-6-10(13(17)18)7-16(8-11)14(19)20/h2-5,10-11,15H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyVCFKDZURJBWRHO-QWRGUYRKSA-N
XLogP0.73
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122079
trans-(1R,3R)-3-[(4-methylphenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 6943892
4-[(4-methylphenyl)sulfonylamino]-N-phenylpiperidine-1-carboxamide
CID 46380328
(3S,5R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carboxylic acid;methylazanide;methyl-[(3S,5R)-5-[(4-methylphenyl)sulfonylamino]piperidine-3-carbonyl]azanide;(3S,5R)-5-[(4-methylphenyl)sulfonylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;bis(rubidium(1+))
CID 158213777
4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564412
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
3-[(4-iodophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66030163
3-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]prop-2-enoic acid
CID 67899502
(1S,2R,3R,4R)-3-[(4-methylphenyl)sulfonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11066768
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
4-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]sulfamoyl]benzoic acid
CID 43971395
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid?
The IUPAC name of (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid (CID 90906612) is (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid is Cc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)O)CN(C(=O)O)C2)cc1.
What is the InChIKey of (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid?
The InChIKey is VCFKDZURJBWRHO-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-9-2-4-12(5-3-9)23(21,22)15-11-6-10(13(17)18)7-16(8-11)14(19)20/h2-5,10-11,15H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid?
(3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(4-methylphenyl)sulfonylamino]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 90906612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).