(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine

C31H26BrNO2S — CID 155934500

IUPAC(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)C=C(c3ccccc3)C=C2c2cccc(Br)c2)cc1
InChIInChI=1S/C31H26BrNO2S/c1-23-15-17-30(18-16-23)36(34,35)33-22-28(25-11-6-3-7-12-25)19-27(24-9-4-2-5-10-24)21-31(33)26-13-8-14-29(32)20-26/h2-21,28H,22H2,1H3/t28-/m1/s1
InChIKeyDFTVOTUKCLOWMS-MUUNZHRXSA-N
MW556.53 g/mol
LogP7.67
Rot. Bonds5

About (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine

(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine (PubChem CID 155934500) has the molecular formula C31H26BrNO2S and a molecular weight of 556.53 g/mol. Its IUPAC name is (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine.

Molecular Properties

Compound Name(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine
PubChem CID155934500
Molecular FormulaC31H26BrNO2S
Molecular Weight556.53 g/mol
Exact Mass555.09
IUPAC Name(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)C=C(c3ccccc3)C=C2c2cccc(Br)c2)cc1
InChIInChI=1S/C31H26BrNO2S/c1-23-15-17-30(18-16-23)36(34,35)33-22-28(25-11-6-3-7-12-25)19-27(24-9-4-2-5-10-24)21-31(33)26-13-8-14-29(32)20-26/h2-21,28H,22H2,1H3/t28-/m1/s1
InChIKeyDFTVOTUKCLOWMS-MUUNZHRXSA-N
XLogP7.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine
CID 102359915
5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 101493504
3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 101493505
(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 98257278
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidin-2-one
CID 15418830
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyridin-6-one
CID 102529446
3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
1-(4-iodophenyl)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrazine
CID 162406807
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-2,3-dihydropyridin-6-one
CID 155907297

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine?
The IUPAC name of (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine (CID 155934500) is (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine.
What is the SMILES notation for (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine?
The canonical SMILES for (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine is Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)C=C(c3ccccc3)C=C2c2cccc(Br)c2)cc1.
What is the InChIKey of (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine?
The InChIKey is DFTVOTUKCLOWMS-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H26BrNO2S/c1-23-15-17-30(18-16-23)36(34,35)33-22-28(25-11-6-3-7-12-25)19-27(24-9-4-2-5-10-24)21-31(33)26-13-8-14-29(32)20-26/h2-21,28H,22H2,1H3/t28-/m1/s1.
What are the key properties of (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine?
(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine has a molecular weight of 556.53 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine is sourced from PubChem (CID 155934500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).