(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H42FN3O5S — CID 100574063

IUPAC(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H42FN3O5S/c1-2-47-34-22-24-35(25-23-34)48(45,46)42(33-20-18-31(39)19-21-33)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)/t36-/m0/s1
InChIKeyZZLHBPRBXDGWAQ-BHVANESWSA-N
MW671.84 g/mol
LogP6.51
Rot. Bonds14

About (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100574063) has the molecular formula C38H42FN3O5S and a molecular weight of 671.84 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100574063
Molecular FormulaC38H42FN3O5S
Molecular Weight671.84 g/mol
Exact Mass671.28
IUPAC Name(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H42FN3O5S/c1-2-47-34-22-24-35(25-23-34)48(45,46)42(33-20-18-31(39)19-21-33)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)/t36-/m0/s1
InChIKeyZZLHBPRBXDGWAQ-BHVANESWSA-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

Analyze (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175773
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
(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
N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176114

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100574063) is (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ZZLHBPRBXDGWAQ-BHVANESWSA-N. The full InChI is InChI=1S/C38H42FN3O5S/c1-2-47-34-22-24-35(25-23-34)48(45,46)42(33-20-18-31(39)19-21-33)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)/t36-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)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 (2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100574063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).