(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide

C14H19BrN2O3S — CID 25490278

IUPAC(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-10-5-6-13(12(15)8-10)16-14(18)11-4-3-7-17(9-11)21(2,19)20/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyYLUSQBDHGIXVNM-NSHDSACASA-N
MW375.29 g/mol
LogP2.37
Rot. Bonds3

About (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide

(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 25490278) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID25490278
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-10-5-6-13(12(15)8-10)16-14(18)11-4-3-7-17(9-11)21(2,19)20/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyYLUSQBDHGIXVNM-NSHDSACASA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 43042471
N-(2-bromo-4-methylphenyl)cyclohexanecarboxamide
CID 3728666
(3S)-N-(2-bromo-4-methylphenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98290786
(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 146337072
N-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254937
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
N-(5-bromoquinolin-8-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023445
N-(2,5-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023400
N-(2-fluoro-5-methylphenyl)-1-sulfamoylpiperidine-3-carboxamide
CID 131961579
N-(2-bromo-4-methylphenyl)-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 42948198
N-(2,4-dimethylphenyl)-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 22552749
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 39854859

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide (CID 25490278) is (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c(Br)c1.
What is the InChIKey of (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is YLUSQBDHGIXVNM-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-10-5-6-13(12(15)8-10)16-14(18)11-4-3-7-17(9-11)21(2,19)20/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 375.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 25490278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).