5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate

C22H20NO4S2- — CID 7042288

IUPAC5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate
SMILESCc1ccc(Sc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)[O-])c3)cc2)c(C)c1
InChIInChI=1S/C22H21NO4S2/c1-14-4-11-21(16(3)12-14)28-18-8-6-17(7-9-18)23-29(26,27)19-10-5-15(2)20(13-19)22(24)25/h4-13,23H,1-3H3,(H,24,25)/p-1
InChIKeyUSSMVPGBQYXJDW-UHFFFAOYSA-M
MW426.54 g/mol
LogP3.93
Rot. Bonds6

About 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate

5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate (PubChem CID 7042288) has the molecular formula C22H20NO4S2- and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate
PubChem CID7042288
Molecular FormulaC22H20NO4S2-
Molecular Weight426.54 g/mol
Exact Mass426.08
IUPAC Name5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate
SMILESCc1ccc(Sc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)[O-])c3)cc2)c(C)c1
InChIInChI=1S/C22H21NO4S2/c1-14-4-11-21(16(3)12-14)28-18-8-6-17(7-9-18)23-29(26,27)19-10-5-15(2)20(13-19)22(24)25/h4-13,23H,1-3H3,(H,24,25)/p-1
InChIKeyUSSMVPGBQYXJDW-UHFFFAOYSA-M
XLogP3.93
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 7938385
5-[(4-chlorophenyl)sulfamoyl]-2-methylbenzoate
CID 5017065
N,2-dimethyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 51163000
5-[(4-butylphenyl)sulfamoyl]-2-methylbenzoate
CID 7040597
N-cyclohexyl-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 26534981
2-methyl-5-[[4-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 7042585
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
N-(3-aminobutyl)-2-methyl-5-[(4-methylphenyl)sulfamoyl]benzamide
CID 119499223
N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 2978852
N-(2,5-dimethylphenyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 29169048
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate?
The IUPAC name of 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate (CID 7042288) is 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate?
The canonical SMILES for 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate is Cc1ccc(Sc2ccc(NS(=O)(=O)c3ccc(C)c(C(=O)[O-])c3)cc2)c(C)c1.
What is the InChIKey of 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate?
The InChIKey is USSMVPGBQYXJDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21NO4S2/c1-14-4-11-21(16(3)12-14)28-18-8-6-17(7-9-18)23-29(26,27)19-10-5-15(2)20(13-19)22(24)25/h4-13,23H,1-3H3,(H,24,25)/p-1.
What are the key properties of 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate?
5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate has a molecular weight of 426.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 7042288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).