3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

C12H13ClFN3O3S — CID 52872829

IUPAC3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCc1noc(CN(C)S(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H13ClFN3O3S/c1-3-11-15-12(20-16-11)7-17(2)21(18,19)8-4-5-10(14)9(13)6-8/h4-6H,3,7H2,1-2H3
InChIKeyRLEBJUSGLYHNBB-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.25
Rot. Bonds5

About 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 52872829) has the molecular formula C12H13ClFN3O3S and a molecular weight of 333.77 g/mol. Its IUPAC name is 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID52872829
Molecular FormulaC12H13ClFN3O3S
Molecular Weight333.77 g/mol
Exact Mass333.04
IUPAC Name3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCc1noc(CN(C)S(=O)(=O)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C12H13ClFN3O3S/c1-3-11-15-12(20-16-11)7-17(2)21(18,19)8-4-5-10(14)9(13)6-8/h4-6H,3,7H2,1-2H3
InChIKeyRLEBJUSGLYHNBB-UHFFFAOYSA-N
XLogP2.25
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethyl-2-oxo-1H-quinoline-6-sulfonamide
CID 131898361
4-chloro-N-methyl-N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 120867320
3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 7937737
4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 100696977
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 7937766
N-(2-aminoethyl)-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 62685889
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
4-chloro-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1301101
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
CID 100697046
3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53056194
3-ethyl-5-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazole
CID 53499958

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 52872829) is 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is CCc1noc(CN(C)S(=O)(=O)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is RLEBJUSGLYHNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O3S/c1-3-11-15-12(20-16-11)7-17(2)21(18,19)8-4-5-10(14)9(13)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 333.77 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 52872829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).