2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide

C35H38FN3O5S — CID 133214854

IUPAC2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38FN3O5S/c1-3-38-45(42,43)32-20-13-26(14-21-32)15-22-34(40)39(25-29-9-16-30(36)17-10-29)33(23-27-7-5-4-6-8-27)35(41)37-24-28-11-18-31(44-2)19-12-28/h4-14,16-21,33,38H,3,15,22-25H2,1-2H3,(H,37,41)
InChIKeyNBAQARRMDMIQEE-UHFFFAOYSA-N
MW631.77 g/mol
LogP5.02
Rot. Bonds15

About 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide

2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 133214854) has the molecular formula C35H38FN3O5S and a molecular weight of 631.77 g/mol. Its IUPAC name is 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID133214854
Molecular FormulaC35H38FN3O5S
Molecular Weight631.77 g/mol
Exact Mass631.25
IUPAC Name2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
SMILESCCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38FN3O5S/c1-3-38-45(42,43)32-20-13-26(14-21-32)15-22-34(40)39(25-29-9-16-30(36)17-10-29)33(23-27-7-5-4-6-8-27)35(41)37-24-28-11-18-31(44-2)19-12-28/h4-14,16-21,33,38H,3,15,22-25H2,1-2H3,(H,37,41)
InChIKeyNBAQARRMDMIQEE-UHFFFAOYSA-N
XLogP5.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236299
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236325
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213822
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213817
N-ethyl-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 132610905
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133236661
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214992
(2R)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100657020
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133214981
2-[(4-methoxyphenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236349

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide (CID 133214854) is 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide is CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is NBAQARRMDMIQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O5S/c1-3-38-45(42,43)32-20-13-26(14-21-32)15-22-34(40)39(25-29-9-16-30(36)17-10-29)33(23-27-7-5-4-6-8-27)35(41)37-24-28-11-18-31(44-2)19-12-28/h4-14,16-21,33,38H,3,15,22-25H2,1-2H3,(H,37,41).
What are the key properties of 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide?
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 631.77 g/mol, XLogP of 5.02, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 133214854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).