2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H42FN3O5S — CID 133175773

IUPAC2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H42FN3O5S/c1-2-47-34-22-20-33(21-23-34)42(48(45,46)35-24-18-31(39)19-25-35)28-37(43)41(27-30-14-8-4-9-15-30)36(26-29-12-6-3-7-13-29)38(44)40-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-25,32,36H,2,5,10-11,16-17,26-28H2,1H3,(H,40,44)
InChIKeyJFFNQXMDSAPCEW-UHFFFAOYSA-N
MW671.84 g/mol
LogP6.51
Rot. Bonds14

About 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175773) has the molecular formula C38H42FN3O5S and a molecular weight of 671.84 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175773
Molecular FormulaC38H42FN3O5S
Molecular Weight671.84 g/mol
Exact Mass671.28
IUPAC Name2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H42FN3O5S/c1-2-47-34-22-20-33(21-23-34)42(48(45,46)35-24-18-31(39)19-25-35)28-37(43)41(27-30-14-8-4-9-15-30)36(26-29-12-6-3-7-13-29)38(44)40-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-25,32,36H,2,5,10-11,16-17,26-28H2,1H3,(H,40,44)
InChIKeyJFFNQXMDSAPCEW-UHFFFAOYSA-N
XLogP6.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574063
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252662
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248886
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252550
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100637535
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125050540
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100609351
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132634621
2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196660
N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176114
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100578823
(2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125085896

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133175773) is 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is JFFNQXMDSAPCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN3O5S/c1-2-47-34-22-20-33(21-23-34)42(48(45,46)35-24-18-31(39)19-25-35)28-37(43)41(27-30-14-8-4-9-15-30)36(26-29-12-6-3-7-13-29)38(44)40-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-25,32,36H,2,5,10-11,16-17,26-28H2,1H3,(H,40,44).
What are the key properties of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 671.84 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).