(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide

C21H25BrN2O4S — CID 100800595

IUPAC(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-15(16-5-9-19(28-2)10-6-16)23-21(25)17-4-3-13-24(14-17)29(26,27)20-11-7-18(22)8-12-20/h5-12,15,17H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,17+/m0/s1
InChIKeyAHSGUEHQOHVEOV-DOTOQJQBSA-N
MW481.41 g/mol
LogP3.74
Rot. Bonds6

About (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide

(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 100800595) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
PubChem CID100800595
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-15(16-5-9-19(28-2)10-6-16)23-21(25)17-4-3-13-24(14-17)29(26,27)20-11-7-18(22)8-12-20/h5-12,15,17H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,17+/m0/s1
InChIKeyAHSGUEHQOHVEOV-DOTOQJQBSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 99130969
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55500751
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3R)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 51684056
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6549496
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40917737
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462
(3R)-1-(4-bromophenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 41302198
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-(4-bromophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 24637927
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
N-heptan-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 46420149

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide (CID 100800595) is (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide is COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is AHSGUEHQOHVEOV-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-15(16-5-9-19(28-2)10-6-16)23-21(25)17-4-3-13-24(14-17)29(26,27)20-11-7-18(22)8-12-20/h5-12,15,17H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,17+/m0/s1.
What are the key properties of (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide?
(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 481.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 100800595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).