7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine

C27H23ClN2O2S — CID 132583733

IUPAC7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine
SMILESCc1ccc(S(=O)(=O)N2CC3=C(CC(c4ccc(Cl)cc4)=NC(c4ccccc4)=C3)C2)cc1
InChIInChI=1S/C27H23ClN2O2S/c1-19-7-13-25(14-8-19)33(31,32)30-17-22-15-26(20-5-3-2-4-6-20)29-27(16-23(22)18-30)21-9-11-24(28)12-10-21/h2-15H,16-18H2,1H3
InChIKeyMGEWALMCEOMOSZ-UHFFFAOYSA-N
MW475.01 g/mol
LogP5.88
Rot. Bonds4

About 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine

7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine (PubChem CID 132583733) has the molecular formula C27H23ClN2O2S and a molecular weight of 475.01 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine
PubChem CID132583733
Molecular FormulaC27H23ClN2O2S
Molecular Weight475.01 g/mol
Exact Mass474.12
IUPAC Name7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine
SMILESCc1ccc(S(=O)(=O)N2CC3=C(CC(c4ccc(Cl)cc4)=NC(c4ccccc4)=C3)C2)cc1
InChIInChI=1S/C27H23ClN2O2S/c1-19-7-13-25(14-8-19)33(31,32)30-17-22-15-26(20-5-3-2-4-6-20)29-27(16-23(22)18-30)21-9-11-24(28)12-10-21/h2-15H,16-18H2,1H3
InChIKeyMGEWALMCEOMOSZ-UHFFFAOYSA-N
XLogP5.88
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine with MolForge

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Related Compounds

3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-4,6-diphenyl-4H-pyrimidine
CID 102126195
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
3-fluoro-1-(4-methylphenyl)sulfonyl-4-phenyl-2,5-dihydropyrrole
CID 135020021
(4Z)-2-(4-methylphenyl)sulfonyl-3,6,7,8,9,10-hexahydro-1H-cyclonona[c]pyrrole
CID 102377027
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
(4-chlorophenyl)-[3-(4-methylphenyl)sulfonyl-2-phenylimidazol-4-yl]methanol
CID 171986052
2-(4-methylphenyl)sulfonyl-4-phenyl-5H-thiadiazole
CID 162415671

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine?
The IUPAC name of 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine (CID 132583733) is 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine.
What is the SMILES notation for 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine?
The canonical SMILES for 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine is Cc1ccc(S(=O)(=O)N2CC3=C(CC(c4ccc(Cl)cc4)=NC(c4ccccc4)=C3)C2)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine?
The InChIKey is MGEWALMCEOMOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O2S/c1-19-7-13-25(14-8-19)33(31,32)30-17-22-15-26(20-5-3-2-4-6-20)29-27(16-23(22)18-30)21-9-11-24(28)12-10-21/h2-15H,16-18H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine?
7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine has a molecular weight of 475.01 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,8-dihydro-1H-pyrrolo[3,4-d]azepine is sourced from PubChem (CID 132583733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).