N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide

C25H34FN3O4S — CID 133149662

IUPACN-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C25H34FN3O4S/c1-4-6-17-27-25(31)19(3)29(18-21-7-12-22(26)13-8-21)24(30)16-11-20-9-14-23(15-10-20)34(32,33)28-5-2/h7-10,12-15,19,28H,4-6,11,16-18H2,1-3H3,(H,27,31)
InChIKeyMRZKLYUJPKBLGY-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.39
Rot. Bonds13

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

N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 133149662) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
PubChem CID133149662
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC NameN-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C25H34FN3O4S/c1-4-6-17-27-25(31)19(3)29(18-21-7-12-22(26)13-8-21)24(30)16-11-20-9-14-23(15-10-20)34(32,33)28-5-2/h7-10,12-15,19,28H,4-6,11,16-18H2,1-3H3,(H,27,31)
InChIKeyMRZKLYUJPKBLGY-UHFFFAOYSA-N
XLogP3.39
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-pentylpropanamide
CID 133149701
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133149679
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
CID 133149680
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 132707568
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)propanamide
CID 133149693
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-methylbutyl)propanamide
CID 133149196
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide
CID 133149191
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-phenylethyl)propanamide
CID 133149182
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)propanamide
CID 133148681
N-(3-ethoxypropyl)-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 133213319
2-[3-[4-(cyclopropylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133149801
2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-N-propylpropanamide
CID 132655615

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide (CID 133149662) is N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1.
What is the InChIKey of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
The InChIKey is MRZKLYUJPKBLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-4-6-17-27-25(31)19(3)29(18-21-7-12-22(26)13-8-21)24(30)16-11-20-9-14-23(15-10-20)34(32,33)28-5-2/h7-10,12-15,19,28H,4-6,11,16-18H2,1-3H3,(H,27,31).
What are the key properties of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide?
N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 491.63 g/mol, XLogP of 3.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133149662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).