N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide

C18H19F5N4O3S2 — CID 122480002

IUPACN-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide
SMILESNc1nc(NC2CCC(NS(=O)(=O)CC(F)(F)F)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C18H19F5N4O3S2/c19-11-2-1-3-12(20)13(11)14(28)15-16(24)26-17(31-15)25-9-4-6-10(7-5-9)27-32(29,30)8-18(21,22)23/h1-3,9-10,27H,4-8,24H2,(H,25,26)
InChIKeyYBNNRKUXCUMMTH-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.44
Rot. Bonds7

About N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide

N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 122480002) has the molecular formula C18H19F5N4O3S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID122480002
Molecular FormulaC18H19F5N4O3S2
Molecular Weight498.50 g/mol
Exact Mass498.08
IUPAC NameN-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide
SMILESNc1nc(NC2CCC(NS(=O)(=O)CC(F)(F)F)CC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C18H19F5N4O3S2/c19-11-2-1-3-12(20)13(11)14(28)15-16(24)26-17(31-15)25-9-4-6-10(7-5-9)27-32(29,30)8-18(21,22)23/h1-3,9-10,27H,4-8,24H2,(H,25,26)
InChIKeyYBNNRKUXCUMMTH-UHFFFAOYSA-N
XLogP3.44
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide (CID 122480002) is N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide is Nc1nc(NC2CCC(NS(=O)(=O)CC(F)(F)F)CC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is YBNNRKUXCUMMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N4O3S2/c19-11-2-1-3-12(20)13(11)14(28)15-16(24)26-17(31-15)25-9-4-6-10(7-5-9)27-32(29,30)8-18(21,22)23/h1-3,9-10,27H,4-8,24H2,(H,25,26).
What are the key properties of N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 498.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 122480002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).