2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide

C21H25FN2O6S — CID 2948005

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H25FN2O6S/c1-28-19-10-9-18(12-20(19)29-2)31(26,27)24(16-7-5-15(22)6-8-16)14-21(25)23-13-17-4-3-11-30-17/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,23,25)
InChIKeyGFXMHVLZPZZRJG-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.33
Rot. Bonds9

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2948005) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2948005
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H25FN2O6S/c1-28-19-10-9-18(12-20(19)29-2)31(26,27)24(16-7-5-15(22)6-8-16)14-21(25)23-13-17-4-3-11-30-17/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,23,25)
InChIKeyGFXMHVLZPZZRJG-UHFFFAOYSA-N
XLogP2.33
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 2948005) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is GFXMHVLZPZZRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-28-19-10-9-18(12-20(19)29-2)31(26,27)24(16-7-5-15(22)6-8-16)14-21(25)23-13-17-4-3-11-30-17/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,23,25).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 452.50 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2948005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).