2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine

C18H19NO2S — CID 102483043

IUPAC2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine
SMILESCC1=CCCc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO2S/c1-14-10-12-17(13-11-14)22(20,21)19-15(2)6-5-8-16-7-3-4-9-18(16)19/h3-4,6-7,9-13H,5,8H2,1-2H3
InChIKeyNXGIXYIOUIRHFP-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.04
Rot. Bonds2

About 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine

2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine (PubChem CID 102483043) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine.

Molecular Properties

Compound Name2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine
PubChem CID102483043
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine
SMILESCC1=CCCc2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO2S/c1-14-10-12-17(13-11-14)22(20,21)19-15(2)6-5-8-16-7-3-4-9-18(16)19/h3-4,6-7,9-13H,5,8H2,1-2H3
InChIKeyNXGIXYIOUIRHFP-UHFFFAOYSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydropyridin-2-one
CID 132524969
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
5-methyl-1-(4-methylphenyl)sulfonyl-3H-indol-2-one
CID 71697522
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-(4-methylphenyl)sulfonylazetidine-2,4-dione
CID 82664020
3-hydroxy-2-(4-methylphenyl)sulfonyl-4H-imidazo[1,5-a]indol-1-one
CID 91898973
(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
CID 102497360
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzenesulfonamide
CID 134034304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine?
The IUPAC name of 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine (CID 102483043) is 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine.
What is the SMILES notation for 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine?
The canonical SMILES for 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine is CC1=CCCc2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine?
The InChIKey is NXGIXYIOUIRHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-14-10-12-17(13-11-14)22(20,21)19-15(2)6-5-8-16-7-3-4-9-18(16)19/h3-4,6-7,9-13H,5,8H2,1-2H3.
What are the key properties of 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine?
2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine has a molecular weight of 313.42 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylphenyl)sulfonyl-4,5-dihydro-1-benzazepine is sourced from PubChem (CID 102483043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).