N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide

C18H18FNO3S — CID 23624621

IUPACN-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c1-12-4-10-17(11-5-12)24(22,23)20-18(13(2)14(3)21)15-6-8-16(19)9-7-15/h4-11,18,20H,2H2,1,3H3/t18-/m1/s1
InChIKeyRNTJBZBMYLRULR-GOSISDBHSA-N
MW347.41 g/mol
LogP3.30
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide

N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 23624621) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID23624621
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO3S/c1-12-4-10-17(11-5-12)24(22,23)20-18(13(2)14(3)21)15-6-8-16(19)9-7-15/h4-11,18,20H,2H2,1,3H3/t18-/m1/s1
InChIKeyRNTJBZBMYLRULR-GOSISDBHSA-N
XLogP3.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
2-fluoro-N-(4-methylbenzenesulfonyl)benzamide
CID 2147256
4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
CID 10757857
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
N-(6,6-dimethyl-5-oxo-1-phenylheptan-3-yl)-4-methylbenzenesulfonamide
CID 6636276
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
4-fluoro-N-[(4-methylphenyl)sulfonyl]benzamide
CID 738710
1-[2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359004
4-methyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 2306777
4-acetyl-N-(4-fluorobenzyl)benzenesulfonamide
CID 2077663
4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 27305818

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (CID 23624621) is N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is C=C(C(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is RNTJBZBMYLRULR-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-12-4-10-17(11-5-12)24(22,23)20-18(13(2)14(3)21)15-6-8-16(19)9-7-15/h4-11,18,20H,2H2,1,3H3/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide has a molecular weight of 347.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23624621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).