(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate

C13H15BrClNO4S — CID 55556065

IUPAC(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
SMILESCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H15BrClNO4S/c1-21(18,19)16-6-2-3-9(8-16)13(17)20-12-5-4-10(15)7-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeySEZVAZSWJUUXBL-UHFFFAOYSA-N
MW396.69 g/mol
LogP2.68
Rot. Bonds3

About (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate

(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate (PubChem CID 55556065) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
PubChem CID55556065
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate
SMILESCS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C13H15BrClNO4S/c1-21(18,19)16-6-2-3-9(8-16)13(17)20-12-5-4-10(15)7-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeySEZVAZSWJUUXBL-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-bromo-4-chlorophenyl) 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

(4-chloro-2-methylphenyl) 1-methylsulfonylpiperidine-3-carboxylate
CID 134042885
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
CID 43043816
(2-bromo-4-chlorophenyl) 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
CID 26212982
(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 146337072
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-1-methylsulfonylpiperidine-3-carboxamide
CID 55556659
(3S)-N-(3-chloro-4-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258369
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
2-(2,4-dichlorophenoxy)-N-(1-methylsulfonylpiperidin-3-yl)acetamide
CID 47910189
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559692
[4-(3-chlorophenyl)piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7029150
(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The IUPAC name of (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate (CID 55556065) is (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate is CS(=O)(=O)N1CCCC(C(=O)Oc2ccc(Cl)cc2Br)C1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
The InChIKey is SEZVAZSWJUUXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c1-21(18,19)16-6-2-3-9(8-16)13(17)20-12-5-4-10(15)7-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate?
(2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate has a molecular weight of 396.69 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 1-methylsulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 55556065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).