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

C19H20FNO3S — CID 102465476

IUPACN-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
SMILESC=C(C(=O)CC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1
InChIInChI=1S/C19H20FNO3S/c1-4-18(22)14(3)19(15-6-5-7-16(20)12-15)21-25(23,24)17-10-8-13(2)9-11-17/h5-12,19,21H,3-4H2,1-2H3/t19-/m1/s1
InChIKeyZJRRGKFTYYBXFE-LJQANCHMSA-N
MW361.44 g/mol
LogP3.69
Rot. Bonds7

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

N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide (PubChem CID 102465476) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
PubChem CID102465476
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC NameN-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
SMILESC=C(C(=O)CC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1
InChIInChI=1S/C19H20FNO3S/c1-4-18(22)14(3)19(15-6-5-7-16(20)12-15)21-25(23,24)17-10-8-13(2)9-11-17/h5-12,19,21H,3-4H2,1-2H3/t19-/m1/s1
InChIKeyZJRRGKFTYYBXFE-LJQANCHMSA-N
XLogP3.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.69
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-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide (CID 102465476) is N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide is C=C(C(=O)CC)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
The InChIKey is ZJRRGKFTYYBXFE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-4-18(22)14(3)19(15-6-5-7-16(20)12-15)21-25(23,24)17-10-8-13(2)9-11-17/h5-12,19,21H,3-4H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide has a molecular weight of 361.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102465476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).