5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine

C33H29Cl2NO2S — CID 102359915

IUPAC5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)C=C(c3ccc(C)c(Cl)c3)C=C2c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C33H29Cl2NO2S/c1-22-9-15-30(16-10-22)39(37,38)36-21-29(25-7-5-4-6-8-25)17-28(26-13-11-23(2)31(34)18-26)20-33(36)27-14-12-24(3)32(35)19-27/h4-20,29H,21H2,1-3H3
InChIKeyBVNNZWCTZQPANT-UHFFFAOYSA-N
MW574.57 g/mol
LogP8.83
Rot. Bonds5

About 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine

5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine (PubChem CID 102359915) has the molecular formula C33H29Cl2NO2S and a molecular weight of 574.57 g/mol. Its IUPAC name is 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine.

Molecular Properties

Compound Name5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine
PubChem CID102359915
Molecular FormulaC33H29Cl2NO2S
Molecular Weight574.57 g/mol
Exact Mass573.13
IUPAC Name5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)C=C(c3ccc(C)c(Cl)c3)C=C2c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C33H29Cl2NO2S/c1-22-9-15-30(16-10-22)39(37,38)36-21-29(25-7-5-4-6-8-25)17-28(26-13-11-23(2)31(34)18-26)20-33(36)27-14-12-24(3)32(35)19-27/h4-20,29H,21H2,1-3H3
InChIKeyBVNNZWCTZQPANT-UHFFFAOYSA-N
XLogP8.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine
CID 155934500
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
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidin-2-one
CID 15418830
1-(4-iodophenyl)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrazine
CID 162406807
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
CID 134851505
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
4-(3-chloro-4-methylphenyl)sulfonyl-5-methyl-2-phenylmorpholine
CID 110369409
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine
CID 132571395

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine?
The IUPAC name of 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine (CID 102359915) is 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine.
What is the SMILES notation for 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine?
The canonical SMILES for 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)C=C(c3ccc(C)c(Cl)c3)C=C2c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine?
The InChIKey is BVNNZWCTZQPANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2NO2S/c1-22-9-15-30(16-10-22)39(37,38)36-21-29(25-7-5-4-6-8-25)17-28(26-13-11-23(2)31(34)18-26)20-33(36)27-14-12-24(3)32(35)19-27/h4-20,29H,21H2,1-3H3.
What are the key properties of 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine?
5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine has a molecular weight of 574.57 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(3-chloro-4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroazepine is sourced from PubChem (CID 102359915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).