(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate

C14H18ClNO4S — CID 134042885

IUPAC(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H18ClNO4S/c1-10-8-12(15)5-6-13(10)20-14(17)11-4-3-7-16(9-11)21(2,18)19/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyCORPMDYXTIVQRT-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.23
Rot. Bonds3

About (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate

(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 134042885) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
PubChem CID134042885
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
SMILESCc1cc(Cl)ccc1OC(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H18ClNO4S/c1-10-8-12(15)5-6-13(10)20-14(17)11-4-3-7-16(9-11)21(2,18)19/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKeyCORPMDYXTIVQRT-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 55556065
(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517
(4-chloro-2-methylphenyl) (3R)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 51870501
N-(4-chloro-2-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5164902
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
CID 43043816
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
(3S)-N-(3-chloro-4-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258369
(3S)-N-(4-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302313
ethyl (3R)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylate
CID 1273285
N-[3-[(3-chlorophenyl)sulfamoyl]-4-methylphenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 46489197
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 55556659
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47910189

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate (CID 134042885) is (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate is Cc1cc(Cl)ccc1OC(=O)C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is CORPMDYXTIVQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-10-8-12(15)5-6-13(10)20-14(17)11-4-3-7-16(9-11)21(2,18)19/h5-6,8,11H,3-4,7,9H2,1-2H3.
What are the key properties of (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate?
(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 331.82 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 134042885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).