1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide

C19H18N2O4S3 — CID 25331209

IUPAC1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S3/c1-20-27(22,23)16-11-13-17(14-12-16)28(24,25)21-18-9-5-6-10-19(18)26-15-7-3-2-4-8-15/h2-14,20-21H,1H3
InChIKeySKAAUAAJMZHQMZ-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.55
Rot. Bonds7

About 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide

1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide (PubChem CID 25331209) has the molecular formula C19H18N2O4S3 and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide
PubChem CID25331209
Molecular FormulaC19H18N2O4S3
Molecular Weight434.56 g/mol
Exact Mass434.04
IUPAC Name1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S3/c1-20-27(22,23)16-11-13-17(14-12-16)28(24,25)21-18-9-5-6-10-19(18)26-15-7-3-2-4-8-15/h2-14,20-21H,1H3
InChIKeySKAAUAAJMZHQMZ-UHFFFAOYSA-N
XLogP3.55
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 2211474
4-fluoro-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 2207449
N-[4-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]acetamide
CID 2207163
4-cyano-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 4584042
4-butyl-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 22202239
N-(2-phenylsulfanylphenyl)naphthalene-2-sulfonamide
CID 5025961
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
1-N-methyl-4-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzene-1,4-disulfonamide
CID 46635998
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-ethylbenzenesulfonamide
CID 22202182
N-(2-ethylsulfanylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 28570483
2-methoxy-5-methyl-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 1241942
4-fluoro-N-[2-fluoro-4-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]benzamide
CID 18893521

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide (CID 25331209) is 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide?
The InChIKey is SKAAUAAJMZHQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S3/c1-20-27(22,23)16-11-13-17(14-12-16)28(24,25)21-18-9-5-6-10-19(18)26-15-7-3-2-4-8-15/h2-14,20-21H,1H3.
What are the key properties of 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide?
1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide has a molecular weight of 434.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-4-N-(2-phenylsulfanylphenyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 25331209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).