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

C19H17F4N3O4S2 — CID 44603260

IUPAC4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C19H17F4N3O4S2/c1-24-32(27,28)15-5-2-12(3-6-15)26(10-14-9-25-11-31-14)13-4-7-16(29-18(20)21)17(8-13)30-19(22)23/h2-9,11,18-19,24H,10H2,1H3
InChIKeyQEQNFOKGEUZVOV-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.59
Rot. Bonds10

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

4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide (PubChem CID 44603260) has the molecular formula C19H17F4N3O4S2 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide
PubChem CID44603260
Molecular FormulaC19H17F4N3O4S2
Molecular Weight491.49 g/mol
Exact Mass491.06
IUPAC Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C19H17F4N3O4S2/c1-24-32(27,28)15-5-2-12(3-6-15)26(10-14-9-25-11-31-14)13-4-7-16(29-18(20)21)17(8-13)30-19(22)23/h2-9,11,18-19,24H,10H2,1H3
InChIKeyQEQNFOKGEUZVOV-UHFFFAOYSA-N
XLogP4.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.59
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]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide (CID 44603260) is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide is CNS(=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]-N-methylbenzenesulfonamide?
The InChIKey is QEQNFOKGEUZVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O4S2/c1-24-32(27,28)15-5-2-12(3-6-15)26(10-14-9-25-11-31-14)13-4-7-16(29-18(20)21)17(8-13)30-19(22)23/h2-9,11,18-19,24H,10H2,1H3.
What are the key properties of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide?
4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N-methylbenzenesulfonamide has a molecular weight of 491.49 g/mol, XLogP of 4.59, 10 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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44603260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).