2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C30H28FN3O5S — CID 94855065

IUPAC2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H28FN3O5S/c1-21(22-8-4-3-5-9-22)32-30(36)27-10-6-7-11-28(27)33-29(35)20-34(24-14-16-25(39-2)17-15-24)40(37,38)26-18-12-23(31)13-19-26/h3-19,21H,20H2,1-2H3,(H,32,36)(H,33,35)/t21-/m0/s1
InChIKeyGIYMBQWMZZXLIY-NRFANRHFSA-N
MW561.64 g/mol
LogP5.16
Rot. Bonds10

About 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 94855065) has the molecular formula C30H28FN3O5S and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID94855065
Molecular FormulaC30H28FN3O5S
Molecular Weight561.64 g/mol
Exact Mass561.17
IUPAC Name2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H28FN3O5S/c1-21(22-8-4-3-5-9-22)32-30(36)27-10-6-7-11-28(27)33-29(35)20-34(24-14-16-25(39-2)17-15-24)40(37,38)26-18-12-23(31)13-19-26/h3-19,21H,20H2,1-2H3,(H,32,36)(H,33,35)/t21-/m0/s1
InChIKeyGIYMBQWMZZXLIY-NRFANRHFSA-N
XLogP5.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126154147
2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40736677
2-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 31471529
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304312
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124549969
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145348
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2-propan-2-yloxyphenyl)acetamide
CID 53280196
2-[[2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43899882
N-(2-ethylphenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1260792
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(1-phenylethyl)acetamide
CID 2888862

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 94855065) is 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is GIYMBQWMZZXLIY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28FN3O5S/c1-21(22-8-4-3-5-9-22)32-30(36)27-10-6-7-11-28(27)33-29(35)20-34(24-14-16-25(39-2)17-15-24)40(37,38)26-18-12-23(31)13-19-26/h3-19,21H,20H2,1-2H3,(H,32,36)(H,33,35)/t21-/m0/s1.
What are the key properties of 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 561.64 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 94855065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).