N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C20H19Cl2F3N4O2S2 — CID 88945337

IUPACN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2Cl)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C20H19Cl2F3N4O2S2/c1-19(2,3)17-28-15(16(32-17)13-7-9-26-18(22)27-13)11-5-4-6-12(14(11)21)29-33(30,31)10-8-20(23,24)25/h4-7,9,29H,8,10H2,1-3H3
InChIKeyVTGQYRANUWTFLW-UHFFFAOYSA-N
MW539.43 g/mol
LogP6.57
Rot. Bonds6

About N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 88945337) has the molecular formula C20H19Cl2F3N4O2S2 and a molecular weight of 539.43 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID88945337
Molecular FormulaC20H19Cl2F3N4O2S2
Molecular Weight539.43 g/mol
Exact Mass538.03
IUPAC NameN-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2Cl)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C20H19Cl2F3N4O2S2/c1-19(2,3)17-28-15(16(32-17)13-7-9-26-18(22)27-13)11-5-4-6-12(14(11)21)29-33(30,31)10-8-20(23,24)25/h4-7,9,29H,8,10H2,1-3H3
InChIKeyVTGQYRANUWTFLW-UHFFFAOYSA-N
XLogP6.57
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 88945337) is N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2Cl)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is VTGQYRANUWTFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4O2S2/c1-19(2,3)17-28-15(16(32-17)13-7-9-26-18(22)27-13)11-5-4-6-12(14(11)21)29-33(30,31)10-8-20(23,24)25/h4-7,9,29H,8,10H2,1-3H3.
What are the key properties of N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 539.43 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 88945337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).