N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide

C21H25N3O6S — CID 50747618

IUPACN-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1-c1nc(C(C)C)no1
InChIInChI=1S/C21H25N3O6S/c1-6-29-18-10-8-15(12-16(18)21-22-20(13(2)3)23-30-21)31(25,26)24-17-9-7-14(27-4)11-19(17)28-5/h7-13,24H,6H2,1-5H3
InChIKeyYFBYUTCQVIVGKW-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.08
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide

N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide (PubChem CID 50747618) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
PubChem CID50747618
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1-c1nc(C(C)C)no1
InChIInChI=1S/C21H25N3O6S/c1-6-29-18-10-8-15(12-16(18)21-22-20(13(2)3)23-30-21)31(25,26)24-17-9-7-14(27-4)11-19(17)28-5/h7-13,24H,6H2,1-5H3
InChIKeyYFBYUTCQVIVGKW-UHFFFAOYSA-N
XLogP4.08
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide (CID 50747618) is N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1-c1nc(C(C)C)no1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The InChIKey is YFBYUTCQVIVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-6-29-18-10-8-15(12-16(18)21-22-20(13(2)3)23-30-21)31(25,26)24-17-9-7-14(27-4)11-19(17)28-5/h7-13,24H,6H2,1-5H3.
What are the key properties of N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide has a molecular weight of 447.51 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 50747618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).