(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

C21H24BrClN2O3S — CID 100801219

IUPAC(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24BrClN2O3S/c1-3-15-12-17(22)11-14(2)20(15)24-21(26)16-5-4-10-25(13-16)29(27,28)19-8-6-18(23)7-9-19/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyHMVMVLKGNUQPLQ-INIZCTEOSA-N
MW499.86 g/mol
LogP5.01
Rot. Bonds5

About (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100801219) has the molecular formula C21H24BrClN2O3S and a molecular weight of 499.86 g/mol. Its IUPAC name is (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100801219
Molecular FormulaC21H24BrClN2O3S
Molecular Weight499.86 g/mol
Exact Mass498.04
IUPAC Name(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCCc1cc(Br)cc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H24BrClN2O3S/c1-3-15-12-17(22)11-14(2)20(15)24-21(26)16-5-4-10-25(13-16)29(27,28)19-8-6-18(23)7-9-19/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyHMVMVLKGNUQPLQ-INIZCTEOSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.86
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-ethyl-6-methylphenyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155274
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100795949
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100796045
N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133155315
(3R)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100796094
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 40726995
(3R)-N-(4-bromo-2,6-dimethylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100795906
(3R)-N-(4-bromo-2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 100796142
1-(4-bromophenyl)sulfonyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 5108975
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673036
(3R)-1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 1081660
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 100801219) is (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is HMVMVLKGNUQPLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24BrClN2O3S/c1-3-15-12-17(22)11-14(2)20(15)24-21(26)16-5-4-10-25(13-16)29(27,28)19-8-6-18(23)7-9-19/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 499.86 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-2-ethyl-6-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100801219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).