2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H40FN3O5S — CID 133248886

IUPAC2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H40FN3O5S/c1-2-46-33-23-21-32(22-24-33)41(47(44,45)34-15-7-4-8-16-34)27-36(42)40(26-29-17-19-30(38)20-18-29)35(25-28-11-5-3-6-12-28)37(43)39-31-13-9-10-14-31/h3-8,11-12,15-24,31,35H,2,9-10,13-14,25-27H2,1H3,(H,39,43)
InChIKeyPBALTIUGEQVJHR-UHFFFAOYSA-N
MW657.81 g/mol
LogP6.12
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248886) has the molecular formula C37H40FN3O5S and a molecular weight of 657.81 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248886
Molecular FormulaC37H40FN3O5S
Molecular Weight657.81 g/mol
Exact Mass657.27
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H40FN3O5S/c1-2-46-33-23-21-32(22-24-33)41(47(44,45)34-15-7-4-8-16-34)27-36(42)40(26-29-17-19-30(38)20-18-29)35(25-28-11-5-3-6-12-28)37(43)39-31-13-9-10-14-31/h3-8,11-12,15-24,31,35H,2,9-10,13-14,25-27H2,1H3,(H,39,43)
InChIKeyPBALTIUGEQVJHR-UHFFFAOYSA-N
XLogP6.12
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252662
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175773
(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-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
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563471
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
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248865
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125050540
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613985
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100609351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248886) is 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is PBALTIUGEQVJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN3O5S/c1-2-46-33-23-21-32(22-24-33)41(47(44,45)34-15-7-4-8-16-34)27-36(42)40(26-29-17-19-30(38)20-18-29)35(25-28-11-5-3-6-12-28)37(43)39-31-13-9-10-14-31/h3-8,11-12,15-24,31,35H,2,9-10,13-14,25-27H2,1H3,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 657.81 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).