3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide

C30H31N3O5S2 — CID 5131811

IUPAC3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c1
InChIInChI=1S/C30H31N3O5S2/c1-19-9-10-21(3)28(17-19)33-39(35,36)26-15-13-25(14-16-26)31-30(34)24-12-11-22(4)29(18-24)40(37,38)32-27-8-6-7-20(2)23(27)5/h6-18,32-33H,1-5H3,(H,31,34)
InChIKeyPIXYSLFRXOBDHK-UHFFFAOYSA-N
MW577.73 g/mol
LogP6.08
Rot. Bonds8

About 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide

3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide (PubChem CID 5131811) has the molecular formula C30H31N3O5S2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
PubChem CID5131811
Molecular FormulaC30H31N3O5S2
Molecular Weight577.73 g/mol
Exact Mass577.17
IUPAC Name3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c1
InChIInChI=1S/C30H31N3O5S2/c1-19-9-10-21(3)28(17-19)33-39(35,36)26-15-13-25(14-16-26)31-30(34)24-12-11-22(4)29(18-24)40(37,38)32-27-8-6-7-20(2)23(27)5/h6-18,32-33H,1-5H3,(H,31,34)
InChIKeyPIXYSLFRXOBDHK-UHFFFAOYSA-N
XLogP6.08
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-[(2,3-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3692029
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3879264
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 3474646
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-4-methyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 126412405
3-[(2,3-dimethylphenyl)sulfamoyl]-N-(2-methoxy-5-methylphenyl)-4-methylbenzamide
CID 2232377
4-methyl-N-(3-methylphenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 3443148
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3484763
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]benzamide
CID 126414644
4-chloro-3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 99942017
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 126414918
N-(2,3-dichlorophenyl)-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126412486
4-[(2,3-dimethylphenyl)sulfamoyl]-N-(4-methoxyphenyl)benzamide
CID 9411974

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide?
The IUPAC name of 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide (CID 5131811) is 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4cccc(C)c4C)c3)cc2)c1.
What is the InChIKey of 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide?
The InChIKey is PIXYSLFRXOBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S2/c1-19-9-10-21(3)28(17-19)33-39(35,36)26-15-13-25(14-16-26)31-30(34)24-12-11-22(4)29(18-24)40(37,38)32-27-8-6-7-20(2)23(27)5/h6-18,32-33H,1-5H3,(H,31,34).
What are the key properties of 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide?
3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide has a molecular weight of 577.73 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)sulfamoyl]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 5131811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).