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

C17H21NO4S3 — CID 90633037

IUPAC4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCSC(c3cccs3)CC2)c1
InChIInChI=1S/C17H21NO4S3/c1-21-13-5-6-14(22-2)17(12-13)25(19,20)18-8-7-16(24-11-9-18)15-4-3-10-23-15/h3-6,10,12,16H,7-9,11H2,1-2H3
InChIKeyXMOQAGTZOFEUJB-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.63
Rot. Bonds5

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

4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633037) has the molecular formula C17H21NO4S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633037
Molecular FormulaC17H21NO4S3
Molecular Weight399.56 g/mol
Exact Mass399.06
IUPAC Name4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCSC(c3cccs3)CC2)c1
InChIInChI=1S/C17H21NO4S3/c1-21-13-5-6-14(22-2)17(12-13)25(19,20)18-8-7-16(24-11-9-18)15-4-3-10-23-15/h3-6,10,12,16H,7-9,11H2,1-2H3
InChIKeyXMOQAGTZOFEUJB-UHFFFAOYSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632669
1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
CID 131703855
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(2,5-dimethoxyphenyl)sulfonyl-4-(2-thiophen-2-ylethyl)piperazine
CID 3836701
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
1-(2,5-dimethoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714214
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane (CID 90633037) is 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is COc1ccc(OC)c(S(=O)(=O)N2CCSC(c3cccs3)CC2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is XMOQAGTZOFEUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S3/c1-21-13-5-6-14(22-2)17(12-13)25(19,20)18-8-7-16(24-11-9-18)15-4-3-10-23-15/h3-6,10,12,16H,7-9,11H2,1-2H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane?
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 399.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).