2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

C30H36FN3O5S — CID 132691166

IUPAC2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C30H36FN3O5S/c1-4-28(30(36)32-5-2)33(21-20-23-10-8-7-9-11-23)29(35)22-34(25-14-12-24(31)13-15-25)40(37,38)27-18-16-26(17-19-27)39-6-3/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyZWWDLYVTEJBBRJ-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.41
Rot. Bonds14

About 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (PubChem CID 132691166) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
PubChem CID132691166
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C30H36FN3O5S/c1-4-28(30(36)32-5-2)33(21-20-23-10-8-7-9-11-23)29(35)22-34(25-14-12-24(31)13-15-25)40(37,38)27-18-16-26(17-19-27)39-6-3/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeyZWWDLYVTEJBBRJ-UHFFFAOYSA-N
XLogP4.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132635100
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125050149
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605765
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051123
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125079540
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132746485
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632302
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686432
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125068108
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132640038
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132745436

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (CID 132691166) is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The InChIKey is ZWWDLYVTEJBBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-4-28(30(36)32-5-2)33(21-20-23-10-8-7-9-11-23)29(35)22-34(25-14-12-24(31)13-15-25)40(37,38)27-18-16-26(17-19-27)39-6-3/h7-19,28H,4-6,20-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide has a molecular weight of 569.70 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132691166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).