methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

C13H16ClNO4S — CID 52547987

IUPACmethyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-13(16)10-3-2-8-15(9-10)20(17,18)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyVHICRUQAGHPIHO-JTQLQIEISA-N
MW317.79 g/mol
LogP1.91
Rot. Bonds3

About methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate

methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 52547987) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID52547987
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-13(16)10-3-2-8-15(9-10)20(17,18)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyVHICRUQAGHPIHO-JTQLQIEISA-N
XLogP1.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
(3S)-N-tert-butyl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1078490
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3-methoxyphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46545357
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
1-(4-chlorophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 3214745

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate (CID 52547987) is methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is VHICRUQAGHPIHO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-13(16)10-3-2-8-15(9-10)20(17,18)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate?
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 317.79 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 52547987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).