2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide

C30H28FN3O4S2 — CID 43899882

IUPAC2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C30H28FN3O4S2/c1-21(22-9-4-3-5-10-22)32-30(36)27-13-6-7-14-28(27)33-29(35)20-34(24-12-8-11-23(31)19-24)40(37,38)26-17-15-25(39-2)16-18-26/h3-19,21H,20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyGUASXHLJJYYIIZ-UHFFFAOYSA-N
MW577.70 g/mol
LogP5.87
Rot. Bonds10

About 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide

2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 43899882) has the molecular formula C30H28FN3O4S2 and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID43899882
Molecular FormulaC30H28FN3O4S2
Molecular Weight577.70 g/mol
Exact Mass577.15
IUPAC Name2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c2cccc(F)c2)cc1
InChIInChI=1S/C30H28FN3O4S2/c1-21(22-9-4-3-5-10-22)32-30(36)27-13-6-7-14-28(27)33-29(35)20-34(24-12-8-11-23(31)19-24)40(37,38)26-17-15-25(39-2)16-18-26/h3-19,21H,20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyGUASXHLJJYYIIZ-UHFFFAOYSA-N
XLogP5.87
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 94855065
N-(2-chlorophenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258861
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43900534
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
N-(2-ethoxyphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30259950
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
N-(2,4-dimethylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258134
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126123033
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-pentan-2-ylacetamide
CID 43899996
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126154147
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126125465
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126136076

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide (CID 43899882) is 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide is CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c2cccc(F)c2)cc1.
What is the InChIKey of 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is GUASXHLJJYYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4S2/c1-21(22-9-4-3-5-10-22)32-30(36)27-13-6-7-14-28(27)33-29(35)20-34(24-12-8-11-23(31)19-24)40(37,38)26-17-15-25(39-2)16-18-26/h3-19,21H,20H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide?
2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 577.70 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 43899882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).