(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide

C20H23BrN2O3S — CID 41302306

IUPAC(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1C
InChIInChI=1S/C20H23BrN2O3S/c1-14-5-8-18(12-15(14)2)22-20(24)16-4-3-11-23(13-16)27(25,26)19-9-6-17(21)7-10-19/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyNQRDPETXZTUNAJ-INIZCTEOSA-N
MW451.39 g/mol
LogP4.11
Rot. Bonds4

About (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 41302306) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
PubChem CID41302306
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1C
InChIInChI=1S/C20H23BrN2O3S/c1-14-5-8-18(12-15(14)2)22-20(24)16-4-3-11-23(13-16)27(25,26)19-9-6-17(21)7-10-19/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyNQRDPETXZTUNAJ-INIZCTEOSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673036
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
1-(4-bromophenyl)sulfonyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 5108975
N-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 2981655
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
N-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863431
N-(4-bromophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254953
1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 24612048

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide (CID 41302306) is (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1C.
What is the InChIKey of (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is NQRDPETXZTUNAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-14-5-8-18(12-15(14)2)22-20(24)16-4-3-11-23(13-16)27(25,26)19-9-6-17(21)7-10-19/h5-10,12,16H,3-4,11,13H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 451.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 41302306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).