(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide

C20H22BrFN2O3S — CID 38046855

IUPAC(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrFN2O3S/c1-23(13-15-5-2-3-7-19(15)22)20(25)16-6-4-12-24(14-16)28(26,27)18-10-8-17(21)9-11-18/h2-3,5,7-11,16H,4,6,12-14H2,1H3/t16-/m0/s1
InChIKeyNXFMBHHIHZGYIG-INIZCTEOSA-N
MW469.38 g/mol
LogP3.65
Rot. Bonds5

About (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide

(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide (PubChem CID 38046855) has the molecular formula C20H22BrFN2O3S and a molecular weight of 469.38 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
PubChem CID38046855
Molecular FormulaC20H22BrFN2O3S
Molecular Weight469.38 g/mol
Exact Mass468.05
IUPAC Name(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrFN2O3S/c1-23(13-15-5-2-3-7-19(15)22)20(25)16-6-4-12-24(14-16)28(26,27)18-10-8-17(21)9-11-18/h2-3,5,7-11,16H,4,6,12-14H2,1H3/t16-/m0/s1
InChIKeyNXFMBHHIHZGYIG-INIZCTEOSA-N
XLogP3.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 31118654
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125061960
1-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24641369
(3S)-N-[(2-fluorophenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 125047791
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 55407096
1-(4-bromophenyl)sulfonyl-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 42933337
(3S)-1-(4-bromophenyl)sulfonyl-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 25496863
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100665394
1-(4-fluorophenyl)sulfonyl-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 18114209
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 134003179
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 133189387
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 55580678

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide (CID 38046855) is (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide is CN(Cc1ccccc1F)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
The InChIKey is NXFMBHHIHZGYIG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22BrFN2O3S/c1-23(13-15-5-2-3-7-19(15)22)20(25)16-6-4-12-24(14-16)28(26,27)18-10-8-17(21)9-11-18/h2-3,5,7-11,16H,4,6,12-14H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide?
(3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 38046855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).