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

C19H17F4N3O4S2 — CID 59179072

IUPACN-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C19H17F4N3O4S2/c1-32(27,28)25-12-3-2-4-13(7-12)26(10-15-9-24-11-31-15)14-5-6-16(29-18(20)21)17(8-14)30-19(22)23/h2-9,11,18-19,25H,10H2,1H3
InChIKeyBTUKXQSWYKMILY-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.06
Rot. Bonds10

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

N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide (PubChem CID 59179072) has the molecular formula C19H17F4N3O4S2 and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide
PubChem CID59179072
Molecular FormulaC19H17F4N3O4S2
Molecular Weight491.49 g/mol
Exact Mass491.06
IUPAC NameN-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C19H17F4N3O4S2/c1-32(27,28)25-12-3-2-4-13(7-12)26(10-15-9-24-11-31-15)14-5-6-16(29-18(20)21)17(8-14)30-19(22)23/h2-9,11,18-19,25H,10H2,1H3
InChIKeyBTUKXQSWYKMILY-UHFFFAOYSA-N
XLogP5.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide (CID 59179072) is N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.
What is the InChIKey of N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide?
The InChIKey is BTUKXQSWYKMILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O4S2/c1-32(27,28)25-12-3-2-4-13(7-12)26(10-15-9-24-11-31-15)14-5-6-16(29-18(20)21)17(8-14)30-19(22)23/h2-9,11,18-19,25H,10H2,1H3.
What are the key properties of N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide?
N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide has a molecular weight of 491.49 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]methanesulfonamide is sourced from PubChem (CID 59179072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).