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

C19H16F4N2O4S2 — CID 59179073

IUPAC3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C19H16F4N2O4S2/c1-31(26,27)15-4-2-3-12(7-15)25(10-14-9-24-11-30-14)13-5-6-16(28-18(20)21)17(8-13)29-19(22)23/h2-9,11,18-19H,10H2,1H3
InChIKeyUNVGVDPCCKZFOG-UHFFFAOYSA-N
MW476.47 g/mol
LogP5.09
Rot. Bonds9

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

3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 59179073) has the molecular formula C19H16F4N2O4S2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID59179073
Molecular FormulaC19H16F4N2O4S2
Molecular Weight476.47 g/mol
Exact Mass476.05
IUPAC Name3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C19H16F4N2O4S2/c1-31(26,27)15-4-2-3-12(7-15)25(10-14-9-24-11-30-14)13-5-6-16(28-18(20)21)17(8-13)29-19(22)23/h2-9,11,18-19H,10H2,1H3
InChIKeyUNVGVDPCCKZFOG-UHFFFAOYSA-N
XLogP5.09
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline (CID 59179073) is 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline is CS(=O)(=O)c1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is UNVGVDPCCKZFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O4S2/c1-31(26,27)15-4-2-3-12(7-15)25(10-14-9-24-11-30-14)13-5-6-16(28-18(20)21)17(8-13)29-19(22)23/h2-9,11,18-19H,10H2,1H3.
What are the key properties of 3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline?
3,4-bis(difluoromethoxy)-N-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 476.47 g/mol, XLogP of 5.09, 9 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-(3-methylsulfonylphenyl)-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 59179073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).