(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine

C20H21NO2S — CID 155934670

IUPAC(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2C(c3ccccc3)=CC=CC[C@H]2C)cc1
InChIInChI=1S/C20H21NO2S/c1-16-12-14-19(15-13-16)24(22,23)21-17(2)8-6-7-11-20(21)18-9-4-3-5-10-18/h3-7,9-15,17H,8H2,1-2H3/t17-/m1/s1
InChIKeyDEBNYTCWMLBNOD-QGZVFWFLSA-N
MW339.46 g/mol
LogP4.38
Rot. Bonds3

About (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine

(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine (PubChem CID 155934670) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine.

Molecular Properties

Compound Name(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine
PubChem CID155934670
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine
SMILESCc1ccc(S(=O)(=O)N2C(c3ccccc3)=CC=CC[C@H]2C)cc1
InChIInChI=1S/C20H21NO2S/c1-16-12-14-19(15-13-16)24(22,23)21-17(2)8-6-7-11-20(21)18-9-4-3-5-10-18/h3-7,9-15,17H,8H2,1-2H3/t17-/m1/s1
InChIKeyDEBNYTCWMLBNOD-QGZVFWFLSA-N
XLogP4.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroazepine
CID 132571395
6-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine
CID 70871242
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one
CID 132538292
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
5-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-4,5-dihydropyridazin-3-one
CID 13482072
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
(3R,3aS)-3-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 101110390
2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
CID 132538300
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine?
The IUPAC name of (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine (CID 155934670) is (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine.
What is the SMILES notation for (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine?
The canonical SMILES for (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine is Cc1ccc(S(=O)(=O)N2C(c3ccccc3)=CC=CC[C@H]2C)cc1.
What is the InChIKey of (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine?
The InChIKey is DEBNYTCWMLBNOD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-16-12-14-19(15-13-16)24(22,23)21-17(2)8-6-7-11-20(21)18-9-4-3-5-10-18/h3-7,9-15,17H,8H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine?
(2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine has a molecular weight of 339.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(4-methylphenyl)sulfonyl-7-phenyl-2,3-dihydroazepine is sourced from PubChem (CID 155934670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).