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

C30H30ClN3O6S3 — CID 3555680

IUPACN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C30H30ClN3O6S3/c1-4-40-24-12-10-23(11-13-24)34(43(38,39)27-18-14-25(41-3)15-19-27)20-30(35)32-22-8-16-26(17-9-22)42(36,37)33-29-7-5-6-28(31)21(29)2/h5-19,33H,4,20H2,1-3H3,(H,32,35)
InChIKeyMOFVBJGOSGPUQY-UHFFFAOYSA-N
MW660.24 g/mol
LogP6.40
Rot. Bonds12

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

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 3555680) 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-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID3555680
Molecular FormulaC30H30ClN3O6S3
Molecular Weight660.24 g/mol
Exact Mass659.10
IUPAC NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C30H30ClN3O6S3/c1-4-40-24-12-10-23(11-13-24)34(43(38,39)27-18-14-25(41-3)15-19-27)20-30(35)32-22-8-16-26(17-9-22)42(36,37)33-29-7-5-6-28(31)21(29)2/h5-19,33H,4,20H2,1-3H3,(H,32,35)
InChIKeyMOFVBJGOSGPUQY-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-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3297636
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126335503
N-(3-chloro-2-methylphenyl)-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 126415808
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891751
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 5214646
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882335
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(3-chloro-2-methylphenyl)acetamide
CID 43891818
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126268481
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881821
N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43880322
ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 2890741
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880869

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 3555680) is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is MOFVBJGOSGPUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O6S3/c1-4-40-24-12-10-23(11-13-24)34(43(38,39)27-18-14-25(41-3)15-19-27)20-30(35)32-22-8-16-26(17-9-22)42(36,37)33-29-7-5-6-28(31)21(29)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-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-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-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3555680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).