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

C19H20BrClN2O3S — CID 100673036

IUPAC(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Br
InChIInChI=1S/C19H20BrClN2O3S/c1-13-11-16(6-9-18(13)20)22-19(24)14-3-2-10-23(12-14)27(25,26)17-7-4-15(21)5-8-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyNJCFCZRQYKGDJN-AWEZNQCLSA-N
MW471.80 g/mol
LogP4.45
Rot. Bonds4

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

(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100673036) has the molecular formula C19H20BrClN2O3S and a molecular weight of 471.80 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100673036
Molecular FormulaC19H20BrClN2O3S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Br
InChIInChI=1S/C19H20BrClN2O3S/c1-13-11-16(6-9-18(13)20)22-19(24)14-3-2-10-23(12-14)27(25,26)17-7-4-15(21)5-8-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyNJCFCZRQYKGDJN-AWEZNQCLSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
N-(3-bromophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862481
1-(4-bromophenyl)sulfonyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 5108975
N-(2-bromo-4-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 43042471
(3S)-1-(4-chlorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 40726995
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
(3S)-N-(4-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302313

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide (CID 100673036) is (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Br.
What is the InChIKey of (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is NJCFCZRQYKGDJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20BrClN2O3S/c1-13-11-16(6-9-18(13)20)22-19(24)14-3-2-10-23(12-14)27(25,26)17-7-4-15(21)5-8-17/h4-9,11,14H,2-3,10,12H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 471.80 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100673036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).