N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

C21H22N2O4S3 — CID 2978852

IUPACN-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H22N2O4S3/c1-15-4-5-16(2)21(14-15)23-30(26,27)19-10-6-17(7-11-19)22-29(24,25)20-12-8-18(28-3)9-13-20/h4-14,22-23H,1-3H3
InChIKeyJMXJAIJDSCINLS-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.63
Rot. Bonds7

About N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 2978852) has the molecular formula C21H22N2O4S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID2978852
Molecular FormulaC21H22N2O4S3
Molecular Weight462.62 g/mol
Exact Mass462.07
IUPAC NameN-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1
InChIInChI=1S/C21H22N2O4S3/c1-15-4-5-16(2)21(14-15)23-30(26,27)19-10-6-17(7-11-19)22-29(24,25)20-12-8-18(28-3)9-13-20/h4-14,22-23H,1-3H3
InChIKeyJMXJAIJDSCINLS-UHFFFAOYSA-N
XLogP4.63
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-bromophenyl)sulfonylamino]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 1333820
N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 126416212
4-bromo-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 4517500
4-[(4-methylsulfanylphenyl)sulfonylamino]-N-phenylbenzenesulfonamide
CID 1249295
4-hydrazinyl-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 43454843
N-(2,5-dimethylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 7573896
N-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 2967801
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 7938385
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylsulfanylbenzamide
CID 78791501
4-[(2,5-dimethylphenyl)sulfamoyl]benzamide
CID 27187010
4-[(4-bromophenyl)sulfonylamino]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 1312782
N-(3-hydroxy-2,4-dimethylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 49188729

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (CID 2978852) is N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is JMXJAIJDSCINLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S3/c1-15-4-5-16(2)21(14-15)23-30(26,27)19-10-6-17(7-11-19)22-29(24,25)20-12-8-18(28-3)9-13-20/h4-14,22-23H,1-3H3.
What are the key properties of N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 2978852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).