2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide

C29H28ClN3O5S2 — CID 43880905

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28ClN3O5S2/c1-20-12-13-23(30)18-27(20)33(40(37,38)26-10-5-4-6-11-26)19-28(34)31-24-14-16-25(17-15-24)39(35,36)32-29-21(2)8-7-9-22(29)3/h4-18,32H,19H2,1-3H3,(H,31,34)
InChIKeyHULFMKLABIKYDG-UHFFFAOYSA-N
MW598.15 g/mol
LogP5.90
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 43880905) has the molecular formula C29H28ClN3O5S2 and a molecular weight of 598.15 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID43880905
Molecular FormulaC29H28ClN3O5S2
Molecular Weight598.15 g/mol
Exact Mass597.12
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H28ClN3O5S2/c1-20-12-13-23(30)18-27(20)33(40(37,38)26-10-5-4-6-11-26)19-28(34)31-24-14-16-25(17-15-24)39(35,36)32-29-21(2)8-7-9-22(29)3/h4-18,32H,19H2,1-3H3,(H,31,34)
InChIKeyHULFMKLABIKYDG-UHFFFAOYSA-N
XLogP5.90
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43879946
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881556
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(4-fluorophenyl)acetamide
CID 3611003
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880490
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880979
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43882327
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126175052
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126416913
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]-N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 4210454
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126139467
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(4-bromo-3-chlorophenyl)acetamide
CID 126279267
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51343675

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide (CID 43880905) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide is Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is HULFMKLABIKYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5S2/c1-20-12-13-23(30)18-27(20)33(40(37,38)26-10-5-4-6-11-26)19-28(34)31-24-14-16-25(17-15-24)39(35,36)32-29-21(2)8-7-9-22(29)3/h4-18,32H,19H2,1-3H3,(H,31,34).
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide?
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 598.15 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43880905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).