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

C18H18FNO3S — CID 11462157

IUPACN-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1
InChIInChI=1S/C18H18FNO3S/c1-12-7-9-17(10-8-12)24(22,23)20-18(13(2)14(3)21)15-5-4-6-16(19)11-15/h4-11,18,20H,2H2,1,3H3/t18-/m0/s1
InChIKeyIPMGVQOSYISIGY-SFHVURJKSA-N
MW347.41 g/mol
LogP3.30
Rot. Bonds6

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

N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 11462157) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID11462157
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC NameN-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1
InChIInChI=1S/C18H18FNO3S/c1-12-7-9-17(10-8-12)24(22,23)20-18(13(2)14(3)21)15-5-4-6-16(19)11-15/h4-11,18,20H,2H2,1,3H3/t18-/m0/s1
InChIKeyIPMGVQOSYISIGY-SFHVURJKSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (CID 11462157) is N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is C=C(C(C)=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1.
What is the InChIKey of N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is IPMGVQOSYISIGY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-12-7-9-17(10-8-12)24(22,23)20-18(13(2)14(3)21)15-5-4-6-16(19)11-15/h4-11,18,20H,2H2,1,3H3/t18-/m0/s1.
What are the key properties of N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(3-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-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11462157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).