(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide

C13H16BrClN2O3S — CID 146337072

IUPAC(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H16BrClN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-12(15)11(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyPIOKRVSIAHKXMQ-VIFPVBQESA-N
MW395.71 g/mol
LogP2.71
Rot. Bonds3

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

(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 146337072) has the molecular formula C13H16BrClN2O3S and a molecular weight of 395.71 g/mol. Its IUPAC name is (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID146337072
Molecular FormulaC13H16BrClN2O3S
Molecular Weight395.71 g/mol
Exact Mass393.98
IUPAC Name(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C13H16BrClN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-12(15)11(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyPIOKRVSIAHKXMQ-VIFPVBQESA-N
XLogP2.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.71
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-5-[[(3R)-1-methylsulfonylpiperidine-3-carbonyl]amino]benzoate
CID 30797828
(3S)-N-(3-chloro-4-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258369
N-(4-bromo-3-chlorophenyl)-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 43905127
(3S)-N-(3-methylsulfanylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258371
(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
(3S)-N-(2-bromo-4-methylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 25490278
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673036
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396495
(3S)-N-(4-bromo-3-chlorophenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92642718
N-(4-chloro-2,5-dimethoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 6458686
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50945875

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide (CID 146337072) is (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is PIOKRVSIAHKXMQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrClN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-12(15)11(14)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 395.71 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 146337072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).