N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C30H30ClN3O6S3 — CID 3297636

IUPACN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H30ClN3O6S3/c1-4-40-29-11-6-5-10-28(29)34(43(38,39)25-18-14-23(41-3)15-19-25)20-30(35)32-22-12-16-24(17-13-22)42(36,37)33-27-9-7-8-26(31)21(27)2/h5-19,33H,4,20H2,1-3H3,(H,32,35)
InChIKeyDOHFBFFUJHKBKO-UHFFFAOYSA-N
MW660.24 g/mol
LogP6.40
Rot. Bonds12

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

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 3297636) has the molecular formula C30H30ClN3O6S3 and a molecular weight of 660.24 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID3297636
Molecular FormulaC30H30ClN3O6S3
Molecular Weight660.24 g/mol
Exact Mass659.10
IUPAC NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H30ClN3O6S3/c1-4-40-29-11-6-5-10-28(29)34(43(38,39)25-18-14-23(41-3)15-19-25)20-30(35)32-22-12-16-24(17-13-22)42(36,37)33-27-9-7-8-26(31)21(27)2/h5-19,33H,4,20H2,1-3H3,(H,32,35)
InChIKeyDOHFBFFUJHKBKO-UHFFFAOYSA-N
XLogP6.40
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.24
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3555680
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415342
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880869
N-(3-chloro-4-fluorophenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126412632
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 43882414
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126175052
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-(phenylsulfamoyl)phenyl]acetamide
CID 126190753
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882163
N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415213

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 3297636) is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is DOHFBFFUJHKBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O6S3/c1-4-40-29-11-6-5-10-28(29)34(43(38,39)25-18-14-23(41-3)15-19-25)20-30(35)32-22-12-16-24(17-13-22)42(36,37)33-27-9-7-8-26(31)21(27)2/h5-19,33H,4,20H2,1-3H3,(H,32,35).
What are the key properties of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 660.24 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3297636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).