(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid

C15H22N2O7S2 — CID 135113448

IUPAC(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC[C@@H]1O
InChIInChI=1S/C15H22N2O7S2/c1-2-8-15(14(19)20)10-17(9-7-13(15)18)26(23,24)12-5-3-11(4-6-12)25(16,21)22/h3-6,13,18H,2,7-10H2,1H3,(H,19,20)(H2,16,21,22)/t13-,15-/m0/s1
InChIKeyYEJCSCCNNOFBHK-ZFWWWQNUSA-N
MW406.48 g/mol
LogP-0.04
Rot. Bonds6

About (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid

(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 135113448) has the molecular formula C15H22N2O7S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID135113448
Molecular FormulaC15H22N2O7S2
Molecular Weight406.48 g/mol
Exact Mass406.09
IUPAC Name(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC[C@@H]1O
InChIInChI=1S/C15H22N2O7S2/c1-2-8-15(14(19)20)10-17(9-7-13(15)18)26(23,24)12-5-3-11(4-6-12)25(16,21)22/h3-6,13,18H,2,7-10H2,1H3,(H,19,20)(H2,16,21,22)/t13-,15-/m0/s1
InChIKeyYEJCSCCNNOFBHK-ZFWWWQNUSA-N
XLogP-0.04
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 135113448) is (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid is CCC[C@]1(C(=O)O)CN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is YEJCSCCNNOFBHK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22N2O7S2/c1-2-8-15(14(19)20)10-17(9-7-13(15)18)26(23,24)12-5-3-11(4-6-12)25(16,21)22/h3-6,13,18H,2,7-10H2,1H3,(H,19,20)(H2,16,21,22)/t13-,15-/m0/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid?
(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135113448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).