1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide

C32H29BrN2O4S — CID 166353400

IUPAC1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccc(Br)cc4)c3)(c3ccccc3)CC2)c1
InChIInChI=1S/C32H29BrN2O4S/c1-23(36)25-7-6-12-30(22-25)40(38,39)35-19-17-32(18-20-35,27-9-3-2-4-10-27)31(37)34-29-11-5-8-26(21-29)24-13-15-28(33)16-14-24/h2-16,21-22H,17-20H2,1H3,(H,34,37)
InChIKeySAJWJWCTWQPNNQ-UHFFFAOYSA-N
MW617.57 g/mol
LogP6.68
Rot. Bonds7

About 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide

1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 166353400) has the molecular formula C32H29BrN2O4S and a molecular weight of 617.57 g/mol. Its IUPAC name is 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide
PubChem CID166353400
Molecular FormulaC32H29BrN2O4S
Molecular Weight617.57 g/mol
Exact Mass616.10
IUPAC Name1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccc(Br)cc4)c3)(c3ccccc3)CC2)c1
InChIInChI=1S/C32H29BrN2O4S/c1-23(36)25-7-6-12-30(22-25)40(38,39)35-19-17-32(18-20-35,27-9-3-2-4-10-27)31(37)34-29-11-5-8-26(21-29)24-13-15-28(33)16-14-24/h2-16,21-22H,17-20H2,1H3,(H,34,37)
InChIKeySAJWJWCTWQPNNQ-UHFFFAOYSA-N
XLogP6.68
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-N-(3-methylsulfonylphenyl)cyclopropane-1-carboxamide
CID 33159530
N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen
CID 157089921
N-(3-acetylphenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1327585
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
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N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
N-(4-bromophenyl)-1-[1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 166353701
1-(1,3-benzodioxol-5-yl)-N-[3-(4-morpholin-4-ylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206705
1-ethylsulfonyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-phenylpiperidine-4-carboxamide
CID 112819680
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
3-[(1-phenylcyclopropanecarbonyl)amino]benzamide
CID 51152911
1-(4-chlorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)cyclopentane-1-carboxamide
CID 17477829

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide (CID 166353400) is 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide is CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccc(Br)cc4)c3)(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is SAJWJWCTWQPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN2O4S/c1-23(36)25-7-6-12-30(22-25)40(38,39)35-19-17-32(18-20-35,27-9-3-2-4-10-27)31(37)34-29-11-5-8-26(21-29)24-13-15-28(33)16-14-24/h2-16,21-22H,17-20H2,1H3,(H,34,37).
What are the key properties of 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide?
1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 617.57 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)sulfonyl-N-[3-(4-bromophenyl)phenyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 166353400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).