5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol

C14H17NO3S — CID 177402048

IUPAC5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
SMILESCC1=CCN(S(=O)(=O)c2ccc(C)cc2)CC=C1O
InChIInChI=1S/C14H17NO3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-12(2)14(16)8-10-15/h3-8,16H,9-10H2,1-2H3
InChIKeyQOXREMVZGKZKGM-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.39
Rot. Bonds2

About 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol

5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol (PubChem CID 177402048) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
PubChem CID177402048
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
SMILESCC1=CCN(S(=O)(=O)c2ccc(C)cc2)CC=C1O
InChIInChI=1S/C14H17NO3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-12(2)14(16)8-10-15/h3-8,16H,9-10H2,1-2H3
InChIKeyQOXREMVZGKZKGM-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol 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

(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
(3Z,7E)-4-methyl-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 25111305
3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101172518
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol?
The IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol (CID 177402048) is 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol is CC1=CCN(S(=O)(=O)c2ccc(C)cc2)CC=C1O.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol?
The InChIKey is QOXREMVZGKZKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-12(2)14(16)8-10-15/h3-8,16H,9-10H2,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol?
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol has a molecular weight of 279.36 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol is sourced from PubChem (CID 177402048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).