4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline

C20H20F2N2O4S2 — CID 44603198

IUPAC4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCCOc1cc(N(Cc2cncs2)c2ccc(S(C)(=O)=O)cc2)ccc1OC(F)F
InChIInChI=1S/C20H20F2N2O4S2/c1-3-27-19-10-15(6-9-18(19)28-20(21)22)24(12-16-11-23-13-29-16)14-4-7-17(8-5-14)30(2,25)26/h4-11,13,20H,3,12H2,1-2H3
InChIKeyOSZCIYHDOKOEIE-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.89
Rot. Bonds9

About 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline

4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 44603198) has the molecular formula C20H20F2N2O4S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID44603198
Molecular FormulaC20H20F2N2O4S2
Molecular Weight454.52 g/mol
Exact Mass454.08
IUPAC Name4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCCOc1cc(N(Cc2cncs2)c2ccc(S(C)(=O)=O)cc2)ccc1OC(F)F
InChIInChI=1S/C20H20F2N2O4S2/c1-3-27-19-10-15(6-9-18(19)28-20(21)22)24(12-16-11-23-13-29-16)14-4-7-17(8-5-14)30(2,25)26/h4-11,13,20H,3,12H2,1-2H3
InChIKeyOSZCIYHDOKOEIE-UHFFFAOYSA-N
XLogP4.89
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline (CID 44603198) is 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline is CCOc1cc(N(Cc2cncs2)c2ccc(S(C)(=O)=O)cc2)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is OSZCIYHDOKOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S2/c1-3-27-19-10-15(6-9-18(19)28-20(21)22)24(12-16-11-23-13-29-16)14-4-7-17(8-5-14)30(2,25)26/h4-11,13,20H,3,12H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 454.52 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-ethoxy-N-(4-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 44603198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).