N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide

C21H27NO4S2 — CID 57117829

IUPACN-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Sc2cccc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C21H27NO4S2/c1-3-15-28(23,24)22-18-7-9-19(10-8-18)27-20-6-4-5-17(16-20)21(25-2)11-13-26-14-12-21/h4-10,16,22H,3,11-15H2,1-2H3
InChIKeyAWKWOUSQSRIIJQ-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.64
Rot. Bonds8

About N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide

N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide (PubChem CID 57117829) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
PubChem CID57117829
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC NameN-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Sc2cccc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C21H27NO4S2/c1-3-15-28(23,24)22-18-7-9-19(10-8-18)27-20-6-4-5-17(16-20)21(25-2)11-13-26-14-12-21/h4-10,16,22H,3,11-15H2,1-2H3
InChIKeyAWKWOUSQSRIIJQ-UHFFFAOYSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide 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 N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide (CID 57117829) is N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(Sc2cccc(C3(OC)CCOCC3)c2)cc1.
What is the InChIKey of N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
The InChIKey is AWKWOUSQSRIIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-3-15-28(23,24)22-18-7-9-19(10-8-18)27-20-6-4-5-17(16-20)21(25-2)11-13-26-14-12-21/h4-10,16,22H,3,11-15H2,1-2H3.
What are the key properties of N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide?
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide has a molecular weight of 421.58 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide is sourced from PubChem (CID 57117829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).