3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline

C20H18F4N2O4S2 — CID 59179049

IUPAC3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C20H18F4N2O4S2/c1-2-32(27,28)16-6-3-13(4-7-16)26(11-15-10-25-12-31-15)14-5-8-17(29-19(21)22)18(9-14)30-20(23)24/h3-10,12,19-20H,2,11H2,1H3
InChIKeyRVTDNUYRBCWALC-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.48
Rot. Bonds10

About 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline

3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 59179049) has the molecular formula C20H18F4N2O4S2 and a molecular weight of 490.50 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID59179049
Molecular FormulaC20H18F4N2O4S2
Molecular Weight490.50 g/mol
Exact Mass490.06
IUPAC Name3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCCS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C20H18F4N2O4S2/c1-2-32(27,28)16-6-3-13(4-7-16)26(11-15-10-25-12-31-15)14-5-8-17(29-19(21)22)18(9-14)30-20(23)24/h3-10,12,19-20H,2,11H2,1H3
InChIKeyRVTDNUYRBCWALC-UHFFFAOYSA-N
XLogP5.48
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline (CID 59179049) is 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline is CCS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is RVTDNUYRBCWALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O4S2/c1-2-32(27,28)16-6-3-13(4-7-16)26(11-15-10-25-12-31-15)14-5-8-17(29-19(21)22)18(9-14)30-20(23)24/h3-10,12,19-20H,2,11H2,1H3.
What are the key properties of 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 490.50 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(difluoromethoxy)-N-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 59179049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).