N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

C19H18FNO3S — CID 139260228

IUPACN-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1OC1c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18FNO3S/c1-3-12-21(25(22,23)17-10-4-14(2)5-11-17)13-18-19(24-18)15-6-8-16(20)9-7-15/h1,4-11,18-19H,12-13H2,2H3
InChIKeyKOFFTLVSQNUGDY-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.90
Rot. Bonds6

About N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide

N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 139260228) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID139260228
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC NameN-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC1OC1c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H18FNO3S/c1-3-12-21(25(22,23)17-10-4-14(2)5-11-17)13-18-19(24-18)15-6-8-16(20)9-7-15/h1,4-11,18-19H,12-13H2,2H3
InChIKeyKOFFTLVSQNUGDY-UHFFFAOYSA-N
XLogP2.90
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-((2,5-Difluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895232
4-((2-Fluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895234
(R)-4-(p-ethylphenylsulfonyl)-2-(p-fluorophenyl)morpholine
CID 93690492
2-Phenyl-4-tosylmorpholine
CID 16895247
1-(4-Methylphenyl)sulfonyl-2-(phenylmethoxymethyl)aziridine
CID 15446301
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
(2R,3S)-2-(4-fluorophenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3-dihydro-1,4-oxazine
CID 60154252
(2R,3S)-2-(4-fluorophenyl)-3,6-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 60154323
(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949523
(1S,6S)-6-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-7,9-dioxa-3-azabicyclo[4.2.1]nonane
CID 134998388
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135004079
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135070158

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide (CID 139260228) is N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC1OC1c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is KOFFTLVSQNUGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-3-12-21(25(22,23)17-10-4-14(2)5-11-17)13-18-19(24-18)15-6-8-16(20)9-7-15/h1,4-11,18-19H,12-13H2,2H3.
What are the key properties of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide?
N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 359.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 139260228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).