N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C29H34FN3O4S — CID 132625161

IUPACN-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-4-22-15-17-25(18-16-22)33(38(3,36)37)21-28(34)32(20-24-13-9-10-14-26(24)30)27(29(35)31-5-2)19-23-11-7-6-8-12-23/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)
InChIKeyQGDFVGZZGRSFJV-UHFFFAOYSA-N
MW539.67 g/mol
LogP3.93
Rot. Bonds12

About N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 132625161) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID132625161
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC NameN-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O
InChIInChI=1S/C29H34FN3O4S/c1-4-22-15-17-25(18-16-22)33(38(3,36)37)21-28(34)32(20-24-13-9-10-14-26(24)30)27(29(35)31-5-2)19-23-11-7-6-8-12-23/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)
InChIKeyQGDFVGZZGRSFJV-UHFFFAOYSA-N
XLogP3.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100511144
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622865
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132622897
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642850
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633294
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623974
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100647270
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132620413
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132622903
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625556
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625783
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076027

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 132625161) is N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is QGDFVGZZGRSFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-4-22-15-17-25(18-16-22)33(38(3,36)37)21-28(34)32(20-24-13-9-10-14-26(24)30)27(29(35)31-5-2)19-23-11-7-6-8-12-23/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35).
What are the key properties of N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 539.67 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 132625161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).