1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide

C20H23BrN2O3S — CID 112790162

IUPAC1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O3S/c1-22(15-16-10-12-17(21)13-11-16)20(24)19-9-5-6-14-23(19)27(25,26)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3
InChIKeyQHRNIQHOXISMIV-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.65
Rot. Bonds5

About 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide

1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide (PubChem CID 112790162) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
PubChem CID112790162
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)C1CCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23BrN2O3S/c1-22(15-16-10-12-17(21)13-11-16)20(24)19-9-5-6-14-23(19)27(25,26)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3
InChIKeyQHRNIQHOXISMIV-UHFFFAOYSA-N
XLogP3.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119232881
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 43032658
(2S)-1-(benzenesulfonyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 30838799
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
4-[[methyl-[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125148660
(2S)-1-(benzenesulfonyl)-N-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-2-carboxamide
CID 143174221
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
N-methyl-1-(4-methylphenyl)sulfonyl-N-[(2-morpholin-4-ylphenyl)methyl]piperidine-2-carboxamide
CID 43017891

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide (CID 112790162) is 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide is CN(Cc1ccc(Br)cc1)C(=O)C1CCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide?
The InChIKey is QHRNIQHOXISMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-22(15-16-10-12-17(21)13-11-16)20(24)19-9-5-6-14-23(19)27(25,26)18-7-3-2-4-8-18/h2-4,7-8,10-13,19H,5-6,9,14-15H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide?
1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide has a molecular weight of 451.39 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 1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 112790162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).