N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C21H25FN2O3S — CID 100731859

IUPACN-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESC=CCCc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-3-4-8-17-9-5-6-10-20(17)23-21(25)11-7-16-24(2)28(26,27)19-14-12-18(22)13-15-19/h3,5-6,9-10,12-15H,1,4,7-8,11,16H2,2H3,(H,23,25)
InChIKeyKZAYKAVNRKRTHB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.98
Rot. Bonds10

About N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 100731859) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID100731859
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC NameN-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESC=CCCc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H25FN2O3S/c1-3-4-8-17-9-5-6-10-20(17)23-21(25)11-7-16-24(2)28(26,27)19-14-12-18(22)13-15-19/h3,5-6,9-10,12-15H,1,4,7-8,11,16H2,2H3,(H,23,25)
InChIKeyKZAYKAVNRKRTHB-UHFFFAOYSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 16572198
N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 16561464
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 51115692
N-(2-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30854882
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-morpholin-4-ylphenyl)butanamide
CID 17446943
N-(3-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30845467
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(3-prop-2-enoxyphenyl)butanamide
CID 60574539
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-hydroxy-5-methylphenyl)butanamide
CID 60562349
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-iodophenyl)butanamide
CID 2136188
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(3-hydroxyphenyl)butanamide
CID 78791940
N-[2-(2-ethylanilino)-2-oxoethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24616235

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 100731859) is N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is C=CCCc1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is KZAYKAVNRKRTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-3-4-8-17-9-5-6-10-20(17)23-21(25)11-7-16-24(2)28(26,27)19-14-12-18(22)13-15-19/h3,5-6,9-10,12-15H,1,4,7-8,11,16H2,2H3,(H,23,25).
What are the key properties of N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 404.51 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 100731859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).