4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide

C17H22N2O5S3 — CID 92678167

IUPAC4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H22N2O5S3/c1-12(2)18-27(22,23)15-9-10-17(24-3)16(11-15)19-26(20,21)14-7-5-13(25-4)6-8-14/h5-12,18-19H,1-4H3
InChIKeyRYJNEOUYMVNUDE-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.90
Rot. Bonds8

About 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide

4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 92678167) has the molecular formula C17H22N2O5S3 and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide
PubChem CID92678167
Molecular FormulaC17H22N2O5S3
Molecular Weight430.57 g/mol
Exact Mass430.07
IUPAC Name4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H22N2O5S3/c1-12(2)18-27(22,23)15-9-10-17(24-3)16(11-15)19-26(20,21)14-7-5-13(25-4)6-8-14/h5-12,18-19H,1-4H3
InChIKeyRYJNEOUYMVNUDE-UHFFFAOYSA-N
XLogP2.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 43886103
4-methoxy-3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 43874224
N-[2-methoxy-5-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]sulfamoyl]phenyl]propanamide
CID 28558016
3-amino-4-methoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 28528828
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 99940963
N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100643873
(2R)-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-phenylsulfanylpropanamide
CID 92679928
3-iodo-4-methoxy-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 2984378
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725199
4-amino-3-methoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 81440404
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
4-tert-butyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 30399035

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide (CID 92678167) is 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is RYJNEOUYMVNUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S3/c1-12(2)18-27(22,23)15-9-10-17(24-3)16(11-15)19-26(20,21)14-7-5-13(25-4)6-8-14/h5-12,18-19H,1-4H3.
What are the key properties of 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide?
4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 430.57 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 92678167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).