2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide

C29H28FN3O6S2 — CID 5214646

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FN3O6S2/c1-3-39-25-14-18-27(19-15-25)41(37,38)33(24-12-8-22(30)9-13-24)20-29(34)31-23-10-16-26(17-11-23)40(35,36)32-28-7-5-4-6-21(28)2/h4-19,32H,3,20H2,1-2H3,(H,31,34)
InChIKeyZJSYFWQRVNOCMT-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.17
Rot. Bonds11

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 5214646) has the molecular formula C29H28FN3O6S2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID5214646
Molecular FormulaC29H28FN3O6S2
Molecular Weight597.69 g/mol
Exact Mass597.14
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H28FN3O6S2/c1-3-39-25-14-18-27(19-15-25)41(37,38)33(24-12-8-22(30)9-13-24)20-29(34)31-23-10-16-26(17-11-23)40(35,36)32-28-7-5-4-6-21(28)2/h4-19,32H,3,20H2,1-2H3,(H,31,34)
InChIKeyZJSYFWQRVNOCMT-UHFFFAOYSA-N
XLogP5.17
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 978482
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126413803
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-phenoxyphenyl)acetamide
CID 126386472
N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43880322
N-(4-chlorophenyl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126385893
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-naphthalen-2-ylacetamide
CID 126387449
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881710
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4551871
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyphenyl)acetamide
CID 53280206
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3555680
N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 53280294
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 18891044

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide (CID 5214646) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is ZJSYFWQRVNOCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O6S2/c1-3-39-25-14-18-27(19-15-25)41(37,38)33(24-12-8-22(30)9-13-24)20-29(34)31-23-10-16-26(17-11-23)40(35,36)32-28-7-5-4-6-21(28)2/h4-19,32H,3,20H2,1-2H3,(H,31,34).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 597.69 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 5214646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).