N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

C21H22N2O5S3 — CID 2227768

IUPACN-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1
InChIInChI=1S/C21H22N2O5S3/c1-3-28-18-8-4-16(5-9-18)22-30(24,25)20-12-6-17(7-13-20)23-31(26,27)21-14-10-19(29-2)11-15-21/h4-15,22-23H,3H2,1-2H3
InChIKeyXTTQSXYATLSOHS-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.41
Rot. Bonds9

About N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2227768) has the molecular formula C21H22N2O5S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID2227768
Molecular FormulaC21H22N2O5S3
Molecular Weight478.62 g/mol
Exact Mass478.07
IUPAC NameN-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1
InChIInChI=1S/C21H22N2O5S3/c1-3-28-18-8-4-16(5-9-18)22-30(24,25)20-12-6-17(7-13-20)23-31(26,27)21-14-10-19(29-2)11-15-21/h4-15,22-23H,3H2,1-2H3
InChIKeyXTTQSXYATLSOHS-UHFFFAOYSA-N
XLogP4.41
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (CID 2227768) is N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(SC)cc3)cc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is XTTQSXYATLSOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S3/c1-3-28-18-8-4-16(5-9-18)22-30(24,25)20-12-6-17(7-13-20)23-31(26,27)21-14-10-19(29-2)11-15-21/h4-15,22-23H,3H2,1-2H3.
What are the key properties of N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 478.62 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2227768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).