methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate

C14H18ClNO4S — CID 32674219

IUPACmethyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C14H18ClNO4S/c1-10-3-4-13(12(15)9-10)21(18,19)16-7-5-11(6-8-16)14(17)20-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyHXJSIPZOJAVPOQ-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.22
Rot. Bonds3

About methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate

methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 32674219) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID32674219
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namemethyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2Cl)CC1
InChIInChI=1S/C14H18ClNO4S/c1-10-3-4-13(12(15)9-10)21(18,19)16-7-5-11(6-8-16)14(17)20-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyHXJSIPZOJAVPOQ-UHFFFAOYSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 32680976
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
1-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 103834565
N-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 51339666
1-(2-chloro-4-methylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680582
1-(2-chloro-4-methylphenyl)sulfonyl-4-(2-chlorophenyl)sulfonylpiperazine
CID 32676595
N-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 32681074
(3R)-1-(2-chloro-4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962659
1-(2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 39730617
methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971447

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 32674219) is methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2Cl)CC1.
What is the InChIKey of methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HXJSIPZOJAVPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-3-4-13(12(15)9-10)21(18,19)16-7-5-11(6-8-16)14(17)20-2/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 32674219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).