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

C20H19F4N3O4S2 — CID 59179156

IUPACN-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C20H19F4N3O4S2/c1-2-33(28,29)26-13-4-3-5-14(8-13)27(11-16-10-25-12-32-16)15-6-7-17(30-19(21)22)18(9-15)31-20(23)24/h3-10,12,19-20,26H,2,11H2,1H3
InChIKeyDPLFPDBMONDIEG-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.45
Rot. Bonds11

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

N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide (PubChem CID 59179156) has the molecular formula C20H19F4N3O4S2 and a molecular weight of 505.52 g/mol. Its IUPAC name is N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide
PubChem CID59179156
Molecular FormulaC20H19F4N3O4S2
Molecular Weight505.52 g/mol
Exact Mass505.08
IUPAC NameN-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C20H19F4N3O4S2/c1-2-33(28,29)26-13-4-3-5-14(8-13)27(11-16-10-25-12-32-16)15-6-7-17(30-19(21)22)18(9-15)31-20(23)24/h3-10,12,19-20,26H,2,11H2,1H3
InChIKeyDPLFPDBMONDIEG-UHFFFAOYSA-N
XLogP5.45
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.45
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]ethanesulfonamide?
The IUPAC name of N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide (CID 59179156) is N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide is CCS(=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]ethanesulfonamide?
The InChIKey is DPLFPDBMONDIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O4S2/c1-2-33(28,29)26-13-4-3-5-14(8-13)27(11-16-10-25-12-32-16)15-6-7-17(30-19(21)22)18(9-15)31-20(23)24/h3-10,12,19-20,26H,2,11H2,1H3.
What are the key properties of N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide?
N-[3-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]ethanesulfonamide has a molecular weight of 505.52 g/mol, XLogP of 5.45, 11 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]ethanesulfonamide is sourced from PubChem (CID 59179156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).