3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide

C20H16FN3O4S2 — CID 90563985

IUPAC3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)cc1F
InChIInChI=1S/C20H16FN3O4S2/c1-27-17-9-8-14(12-15(17)21)30(25,26)24-16-6-3-2-5-13(16)11-19-22-20(23-28-19)18-7-4-10-29-18/h2-10,12,24H,11H2,1H3
InChIKeyAEIFHUBIZQKUOT-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.34
Rot. Bonds7

About 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide

3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 90563985) has the molecular formula C20H16FN3O4S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
PubChem CID90563985
Molecular FormulaC20H16FN3O4S2
Molecular Weight445.50 g/mol
Exact Mass445.06
IUPAC Name3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)cc1F
InChIInChI=1S/C20H16FN3O4S2/c1-27-17-9-8-14(12-15(17)21)30(25,26)24-16-6-3-2-5-13(16)11-19-22-20(23-28-19)18-7-4-10-29-18/h2-10,12,24H,11H2,1H3
InChIKeyAEIFHUBIZQKUOT-UHFFFAOYSA-N
XLogP4.34
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563945
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90563966
N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 90563998
5-chloro-2-methyl-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563949
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43039120
4,5-dimethoxy-2-nitro-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90563769
1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90563892
3-fluoro-4-methoxy-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 99837652
3-chloro-4-fluoro-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563166
3-(2-methoxyphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 86926216
N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]thiophene-2-sulfonamide
CID 90563140
4-methyl-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 30332736

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide (CID 90563985) is 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(-c3cccs3)no2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is AEIFHUBIZQKUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S2/c1-27-17-9-8-14(12-15(17)21)30(25,26)24-16-6-3-2-5-13(16)11-19-22-20(23-28-19)18-7-4-10-29-18/h2-10,12,24H,11H2,1H3.
What are the key properties of 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 90563985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).