4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane

C19H23NO4S2 — CID 90629604

IUPAC4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1
InChIInChI=1S/C19H23NO4S2/c1-23-16-8-9-17(24-2)19(14-16)26(21,22)20-11-10-18(25-13-12-20)15-6-4-3-5-7-15/h3-9,14,18H,10-13H2,1-2H3
InChIKeyUJTFLONMLRZGEW-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.57
Rot. Bonds5

About 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane

4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane (PubChem CID 90629604) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
PubChem CID90629604
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1
InChIInChI=1S/C19H23NO4S2/c1-23-16-8-9-17(24-2)19(14-16)26(21,22)20-11-10-18(25-13-12-20)15-6-4-3-5-7-15/h3-9,14,18H,10-13H2,1-2H3
InChIKeyUJTFLONMLRZGEW-UHFFFAOYSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 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

4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629650
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(2,5-dimethoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714214
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629655
3-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 84563257

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane (CID 90629604) is 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane is COc1ccc(OC)c(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The InChIKey is UJTFLONMLRZGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-23-16-8-9-17(24-2)19(14-16)26(21,22)20-11-10-18(25-13-12-20)15-6-4-3-5-7-15/h3-9,14,18H,10-13H2,1-2H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane?
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane has a molecular weight of 393.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 90629604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).