[5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone

C32H24BrNO4S — CID 44603590

IUPAC[5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)c3ccccc3)=CC(C(=O)c3ccccc3)=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H24BrNO4S/c1-22-12-18-28(19-13-22)39(37,38)34-21-26(31(35)24-8-4-2-5-9-24)20-29(32(36)25-10-6-3-7-11-25)30(34)23-14-16-27(33)17-15-23/h2-20H,21H2,1H3
InChIKeyINKQIVCXKHCURL-UHFFFAOYSA-N
MW598.52 g/mol
LogP6.87
Rot. Bonds7

About [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone

[5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone (PubChem CID 44603590) has the molecular formula C32H24BrNO4S and a molecular weight of 598.52 g/mol. Its IUPAC name is [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone
PubChem CID44603590
Molecular FormulaC32H24BrNO4S
Molecular Weight598.52 g/mol
Exact Mass597.06
IUPAC Name[5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)c3ccccc3)=CC(C(=O)c3ccccc3)=C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C32H24BrNO4S/c1-22-12-18-28(19-13-22)39(37,38)34-21-26(31(35)24-8-4-2-5-9-24)20-29(32(36)25-10-6-3-7-11-25)30(34)23-14-16-27(33)17-15-23/h2-20H,21H2,1H3
InChIKeyINKQIVCXKHCURL-UHFFFAOYSA-N
XLogP6.87
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-methoxybenzoyl)-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-5-carboxylate
CID 102167425
N-(2-benzoyl-4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924886
5-methyl-1-(4-methylphenyl)sulfonyl-6-phenyl-2H-pyridine
CID 102581556
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone
CID 134938794
2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 138973498
1-(4-bromophenyl)sulfonyl-2H-indol-3-one
CID 102600373
(NE)-N-[2-benzhydrylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]hydroxylamine
CID 139095900
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone?
The IUPAC name of [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone (CID 44603590) is [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone?
The canonical SMILES for [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2CC(C(=O)c3ccccc3)=CC(C(=O)c3ccccc3)=C2c2ccc(Br)cc2)cc1.
What is the InChIKey of [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone?
The InChIKey is INKQIVCXKHCURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrNO4S/c1-22-12-18-28(19-13-22)39(37,38)34-21-26(31(35)24-8-4-2-5-9-24)20-29(32(36)25-10-6-3-7-11-25)30(34)23-14-16-27(33)17-15-23/h2-20H,21H2,1H3.
What are the key properties of [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone?
[5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone has a molecular weight of 598.52 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 44603590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).