4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide

C18H18FN3O4S — CID 100697046

IUPAC4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1
InChIInChI=1S/C18H18FN3O4S/c1-12-10-15(8-9-16(12)19)27(23,24)22(2)11-17-20-18(21-26-17)13-4-6-14(25-3)7-5-13/h4-10H,11H2,1-3H3
InChIKeyQRUDBGYOEITADD-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.01
Rot. Bonds6

About 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide

4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide (PubChem CID 100697046) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
PubChem CID100697046
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
SMILESCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1
InChIInChI=1S/C18H18FN3O4S/c1-12-10-15(8-9-16(12)19)27(23,24)22(2)11-17-20-18(21-26-17)13-4-6-14(25-3)7-5-13/h4-10H,11H2,1-3H3
InChIKeyQRUDBGYOEITADD-UHFFFAOYSA-N
XLogP3.01
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 100696977
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride
CID 120892412
4-chloro-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1301101
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 23608394
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17078786
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 53278268
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanesulfonamide
CID 53278196
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzamide
CID 6463798
N,3,5-trimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 94872741
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide (CID 100697046) is 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide is COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1.
What is the InChIKey of 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide?
The InChIKey is QRUDBGYOEITADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-12-10-15(8-9-16(12)19)27(23,24)22(2)11-17-20-18(21-26-17)13-4-6-14(25-3)7-5-13/h4-10H,11H2,1-3H3.
What are the key properties of 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide?
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 391.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 100697046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).