N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C31H33N3O6S3 — CID 126415342

IUPACN-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H33N3O6S3/c1-5-40-30-9-7-6-8-29(30)34(43(38,39)28-18-14-26(41-4)15-19-28)21-31(35)32-24-12-16-27(17-13-24)42(36,37)33-25-11-10-22(2)23(3)20-25/h6-20,33H,5,21H2,1-4H3,(H,32,35)
InChIKeySBMOQRRORQGYOL-UHFFFAOYSA-N
MW639.82 g/mol
LogP6.06
Rot. Bonds12

About N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 126415342) has the molecular formula C31H33N3O6S3 and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID126415342
Molecular FormulaC31H33N3O6S3
Molecular Weight639.82 g/mol
Exact Mass639.15
IUPAC NameN-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H33N3O6S3/c1-5-40-30-9-7-6-8-29(30)34(43(38,39)28-18-14-26(41-4)15-19-28)21-31(35)32-24-12-16-27(17-13-24)42(36,37)33-25-11-10-22(2)23(3)20-25/h6-20,33H,5,21H2,1-4H3,(H,32,35)
InChIKeySBMOQRRORQGYOL-UHFFFAOYSA-N
XLogP6.06
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415213
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3297636
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126412632
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]acetamide
CID 126173663
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 126183320
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 126190753
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126175052
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2232080
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519780
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(4-methylphenyl)acetamide
CID 1364387

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 126415342) is N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is SBMOQRRORQGYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S3/c1-5-40-30-9-7-6-8-29(30)34(43(38,39)28-18-14-26(41-4)15-19-28)21-31(35)32-24-12-16-27(17-13-24)42(36,37)33-25-11-10-22(2)23(3)20-25/h6-20,33H,5,21H2,1-4H3,(H,32,35).
What are the key properties of N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 639.82 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126415342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).