N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C24H25FN2O3S2 — CID 16561464

IUPACN-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)Nc1ccccc1SCc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3S2/c1-27(32(29,30)21-15-13-20(25)14-16-21)17-7-12-24(28)26-22-10-5-6-11-23(22)31-18-19-8-3-2-4-9-19/h2-6,8-11,13-16H,7,12,17-18H2,1H3,(H,26,28)
InChIKeyMYNXORKQFALGOP-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.16
Rot. Bonds10

About N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 16561464) has the molecular formula C24H25FN2O3S2 and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID16561464
Molecular FormulaC24H25FN2O3S2
Molecular Weight472.61 g/mol
Exact Mass472.13
IUPAC NameN-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)Nc1ccccc1SCc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3S2/c1-27(32(29,30)21-15-13-20(25)14-16-21)17-7-12-24(28)26-22-10-5-6-11-23(22)31-18-19-8-3-2-4-9-19/h2-6,8-11,13-16H,7,12,17-18H2,1H3,(H,26,28)
InChIKeyMYNXORKQFALGOP-UHFFFAOYSA-N
XLogP5.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-but-3-enylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 100731859
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 16572198
N-(2-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30854882
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 16623274
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-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991484
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(6-phenylmethoxy-3-pyridinyl)butanamide
CID 55878929
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-hydroxy-5-methylphenyl)butanamide
CID 60562349
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 51115692

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 16561464) is N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is CN(CCCC(=O)Nc1ccccc1SCc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is MYNXORKQFALGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S2/c1-27(32(29,30)21-15-13-20(25)14-16-21)17-7-12-24(28)26-22-10-5-6-11-23(22)31-18-19-8-3-2-4-9-19/h2-6,8-11,13-16H,7,12,17-18H2,1H3,(H,26,28).
What are the key properties of N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 472.61 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 16561464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).