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

C18H18FNO4S — CID 102031493

IUPACN-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1O
InChIInChI=1S/C18H18FNO4S/c1-11-4-7-15(8-5-11)25(23,24)20-18(12(2)13(3)21)16-9-6-14(19)10-17(16)22/h4-10,18,20,22H,2H2,1,3H3/t18-/m1/s1
InChIKeyLQCUDKWQZGVPSY-GOSISDBHSA-N
MW363.41 g/mol
LogP3.00
Rot. Bonds6

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

N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 102031493) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID102031493
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC NameN-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1O
InChIInChI=1S/C18H18FNO4S/c1-11-4-7-15(8-5-11)25(23,24)20-18(12(2)13(3)21)16-9-6-14(19)10-17(16)22/h4-10,18,20,22H,2H2,1,3H3/t18-/m1/s1
InChIKeyLQCUDKWQZGVPSY-GOSISDBHSA-N
XLogP3.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
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-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
CID 102577146
4-fluoro-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 9366130
N-[(1R)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]benzenesulfonamide
CID 102434392
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
N-[1-(2,4-difluorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 51169578
[2-(4-fluorophenyl)-2-oxoethyl] (2R,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010766
[2-(4-fluorophenyl)-2-oxoethyl] (2S,3R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 126010775

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (CID 102031493) is N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is C=C(C(C)=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1O.
What is the InChIKey of N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is LQCUDKWQZGVPSY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-11-4-7-15(8-5-11)25(23,24)20-18(12(2)13(3)21)16-9-6-14(19)10-17(16)22/h4-10,18,20,22H,2H2,1,3H3/t18-/m1/s1.
What are the key properties of N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide has a molecular weight of 363.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluoro-2-hydroxyphenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102031493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).