1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

C20H23BrN2O3S — CID 2978458

IUPAC1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-15-4-6-16(7-5-15)13-22-20(24)17-3-2-12-23(14-17)27(25,26)19-10-8-18(21)9-11-19/h4-11,17H,2-3,12-14H2,1H3,(H,22,24)
InChIKeyGVYNVPRDBRWAMO-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide

1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 2978458) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID2978458
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H23BrN2O3S/c1-15-4-6-16(7-5-15)13-22-20(24)17-3-2-12-23(14-17)27(25,26)19-10-8-18(21)9-11-19/h4-11,17H,2-3,12-14H2,1H3,(H,22,24)
InChIKeyGVYNVPRDBRWAMO-UHFFFAOYSA-N
XLogP3.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2234236
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874859
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861826
N-[(4-ethoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168008
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide (CID 2978458) is 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is GVYNVPRDBRWAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-15-4-6-16(7-5-15)13-22-20(24)17-3-2-12-23(14-17)27(25,26)19-10-8-18(21)9-11-19/h4-11,17H,2-3,12-14H2,1H3,(H,22,24).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide?
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 451.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 2978458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).