methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate

C14H18ClNO4S — CID 91671575

IUPACmethyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C14H18ClNO4S/c1-20-14(17)12-5-3-7-16(9-12)21(18,19)10-11-4-2-6-13(15)8-11/h2,4,6,8,12H,3,5,7,9-10H2,1H3
InChIKeyNQBSKYGMBIGULX-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.05
Rot. Bonds4

About methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate

methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate (PubChem CID 91671575) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
PubChem CID91671575
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namemethyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C14H18ClNO4S/c1-20-14(17)12-5-3-7-16(9-12)21(18,19)10-11-4-2-6-13(15)8-11/h2,4,6,8,12H,3,5,7,9-10H2,1H3
InChIKeyNQBSKYGMBIGULX-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
1-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 50808955
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 92641688
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 92641729
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 92641829
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 100507734
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641782

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate (CID 91671575) is methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate is COC(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
The InChIKey is NQBSKYGMBIGULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-20-14(17)12-5-3-7-16(9-12)21(18,19)10-11-4-2-6-13(15)8-11/h2,4,6,8,12H,3,5,7,9-10H2,1H3.
What are the key properties of methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate?
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 91671575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).