3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide

C14H21NO2S — CID 66233319

IUPAC3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(C2CS(=O)(=O)CCC(C)N2)cc1C
InChIInChI=1S/C14H21NO2S/c1-10-4-5-13(8-11(10)2)14-9-18(16,17)7-6-12(3)15-14/h4-5,8,12,14-15H,6-7,9H2,1-3H3
InChIKeyNWXIQAKTAGHMFQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.14
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide

3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66233319) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66233319
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(C2CS(=O)(=O)CCC(C)N2)cc1C
InChIInChI=1S/C14H21NO2S/c1-10-4-5-13(8-11(10)2)14-9-18(16,17)7-6-12(3)15-14/h4-5,8,12,14-15H,6-7,9H2,1-3H3
InChIKeyNWXIQAKTAGHMFQ-UHFFFAOYSA-N
XLogP2.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide 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

5-methyl-3-(4-methylphenyl)-1,4-thiazepane 1,1-dioxide
CID 66232409
5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
CID 66234218
3-methyl-5-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 66218189
3-(3,4-dimethylphenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66231144
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66217458
3-(3-fluorophenyl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66217456
2-(3,4-dimethylphenyl)-1,3-dithiane 1,1,3,3-tetraoxide
CID 22758392
(2S,4S)-2-(3,4-dimethylphenyl)-4-methylpyrrolidine
CID 96625235
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
3-[4-(difluoromethoxy)phenyl]-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66218686
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 52541859

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide (CID 66233319) is 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide is Cc1ccc(C2CS(=O)(=O)CCC(C)N2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is NWXIQAKTAGHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-4-5-13(8-11(10)2)14-9-18(16,17)7-6-12(3)15-14/h4-5,8,12,14-15H,6-7,9H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 267.39 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66233319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).