4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

C18H18FN3O3S — CID 100696977

IUPAC4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1
InChIInChI=1S/C18H18FN3O3S/c1-12-4-6-14(7-5-12)18-20-17(25-21-18)11-22(3)26(23,24)15-8-9-16(19)13(2)10-15/h4-10H,11H2,1-3H3
InChIKeyXYZBIZDTOLLCOO-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.31
Rot. Bonds5

About 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide

4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 100696977) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
PubChem CID100696977
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
SMILESCc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1
InChIInChI=1S/C18H18FN3O3S/c1-12-4-6-14(7-5-12)18-20-17(25-21-18)11-22(3)26(23,24)15-8-9-16(19)13(2)10-15/h4-10H,11H2,1-3H3
InChIKeyXYZBIZDTOLLCOO-UHFFFAOYSA-N
XLogP3.31
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
CID 100697046
N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride
CID 120892412
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 53278268
4-chloro-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1301101
N,3,5-trimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 94872741
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100739020
3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 52872829
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512416
4-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 17078760
N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100539577

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide (CID 100696977) is 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is Cc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1.
What is the InChIKey of 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is XYZBIZDTOLLCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-12-4-6-14(7-5-12)18-20-17(25-21-18)11-22(3)26(23,24)15-8-9-16(19)13(2)10-15/h4-10H,11H2,1-3H3.
What are the key properties of 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide?
4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 375.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 100696977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).