3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide

C16H23NO6S3 — CID 42654138

IUPAC3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C16H23NO6S3/c18-24(19)11-8-16(13-24)25(20,21)14-6-5-7-15(12-14)26(22,23)17-9-3-1-2-4-10-17/h5-7,12,16H,1-4,8-11,13H2
InChIKeyJEGHXESZCPOSPS-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.21
Rot. Bonds4

About 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide

3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide (PubChem CID 42654138) has the molecular formula C16H23NO6S3 and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide
PubChem CID42654138
Molecular FormulaC16H23NO6S3
Molecular Weight421.56 g/mol
Exact Mass421.07
IUPAC Name3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1
InChIInChI=1S/C16H23NO6S3/c18-24(19)11-8-16(13-24)25(20,21)14-6-5-7-15(12-14)26(22,23)17-9-3-1-2-4-10-17/h5-7,12,16H,1-4,8-11,13H2
InChIKeyJEGHXESZCPOSPS-UHFFFAOYSA-N
XLogP1.21
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide?
The IUPAC name of 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide (CID 42654138) is 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)C1.
What is the InChIKey of 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide?
The InChIKey is JEGHXESZCPOSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S3/c18-24(19)11-8-16(13-24)25(20,21)14-6-5-7-15(12-14)26(22,23)17-9-3-1-2-4-10-17/h5-7,12,16H,1-4,8-11,13H2.
What are the key properties of 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide?
3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide has a molecular weight of 421.56 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 42654138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).