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

C20H19F4N3O4S2 — CID 59179166

IUPAC4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C20H19F4N3O4S2/c1-26(2)33(28,29)16-6-3-13(4-7-16)27(11-15-10-25-12-32-15)14-5-8-17(30-19(21)22)18(9-14)31-20(23)24/h3-10,12,19-20H,11H2,1-2H3
InChIKeyDHENZDPYGXZIIG-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.93
Rot. Bonds10

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

4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide (PubChem CID 59179166) has the molecular formula C20H19F4N3O4S2 and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide
PubChem CID59179166
Molecular FormulaC20H19F4N3O4S2
Molecular Weight505.52 g/mol
Exact Mass505.08
IUPAC Name4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N(Cc2cncs2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C20H19F4N3O4S2/c1-26(2)33(28,29)16-6-3-13(4-7-16)27(11-15-10-25-12-32-15)14-5-8-17(30-19(21)22)18(9-14)31-20(23)24/h3-10,12,19-20H,11H2,1-2H3
InChIKeyDHENZDPYGXZIIG-UHFFFAOYSA-N
XLogP4.93
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
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,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide (CID 59179166) is 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=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,N-dimethylbenzenesulfonamide?
The InChIKey is DHENZDPYGXZIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O4S2/c1-26(2)33(28,29)16-6-3-13(4-7-16)27(11-15-10-25-12-32-15)14-5-8-17(30-19(21)22)18(9-14)31-20(23)24/h3-10,12,19-20H,11H2,1-2H3.
What are the key properties of 4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide?
4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 505.52 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 59179166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).