4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide

C18H15F4N3O4S2 — CID 59179131

IUPAC4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C18H15F4N3O4S2/c19-17(20)28-15-6-3-12(7-16(15)29-18(21)22)25(9-13-8-24-10-30-13)11-1-4-14(5-2-11)31(23,26)27/h1-8,10,17-18H,9H2,(H2,23,26,27)
InChIKeyOBMNIMGDMZIMBT-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.33
Rot. Bonds9

About 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide

4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide (PubChem CID 59179131) has the molecular formula C18H15F4N3O4S2 and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide.

Molecular Properties

Compound Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide
PubChem CID59179131
Molecular FormulaC18H15F4N3O4S2
Molecular Weight477.46 g/mol
Exact Mass477.04
IUPAC Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C18H15F4N3O4S2/c19-17(20)28-15-6-3-12(7-16(15)29-18(21)22)25(9-13-8-24-10-30-13)11-1-4-14(5-2-11)31(23,26)27/h1-8,10,17-18H,9H2,(H2,23,26,27)
InChIKeyOBMNIMGDMZIMBT-UHFFFAOYSA-N
XLogP4.33
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide?
The IUPAC name of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide (CID 59179131) is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide.
What is the SMILES notation for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide?
The canonical SMILES for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide is NS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide?
The InChIKey is OBMNIMGDMZIMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O4S2/c19-17(20)28-15-6-3-12(7-16(15)29-18(21)22)25(9-13-8-24-10-30-13)11-1-4-14(5-2-11)31(23,26)27/h1-8,10,17-18H,9H2,(H2,23,26,27).
What are the key properties of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide?
4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide has a molecular weight of 477.46 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzenesulfonamide is sourced from PubChem (CID 59179131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).