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

C19H20FNO3S — CID 134926200

IUPACN-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
SMILESC=C(C(=O)CC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-4-18(22)14(3)19(15-7-9-16(20)10-8-15)21-25(23,24)17-11-5-13(2)6-12-17/h5-12,19,21H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyOZUHZCKPGONHML-IBGZPJMESA-N
MW361.44 g/mol
LogP3.69
Rot. Bonds7

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

N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide (PubChem CID 134926200) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
PubChem CID134926200
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC NameN-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
SMILESC=C(C(=O)CC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-4-18(22)14(3)19(15-7-9-16(20)10-8-15)21-25(23,24)17-11-5-13(2)6-12-17/h5-12,19,21H,3-4H2,1-2H3/t19-/m0/s1
InChIKeyOZUHZCKPGONHML-IBGZPJMESA-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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Related Compounds

ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
N-[2-benzoyl-1-(4-ethylphenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 10927925
N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 102031493
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
phenyl 2-[(S)-(4-ethylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102465480
7-(4-fluorophenyl)-7-[(4-methylphenyl)sulfonylamino]heptanoic acid
CID 139616882
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide (CID 134926200) is N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide is C=C(C(=O)CC)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
The InChIKey is OZUHZCKPGONHML-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-4-18(22)14(3)19(15-7-9-16(20)10-8-15)21-25(23,24)17-11-5-13(2)6-12-17/h5-12,19,21H,3-4H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(4-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-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134926200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).