1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide

C20H21ClF2N4O2S2 — CID 88894588

IUPAC1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCC(c1ccc(F)c(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F)S(N)(=O)=O
InChIInChI=1S/C20H21ClF2N4O2S2/c1-5-13(31(24,28)29)10-6-7-11(22)14(15(10)23)16-17(12-8-9-25-19(21)26-12)30-18(27-16)20(2,3)4/h6-9,13H,5H2,1-4H3,(H2,24,28,29)
InChIKeyNTXTYRNCIAYFLI-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.24
Rot. Bonds5

About 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide

1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 88894588) has the molecular formula C20H21ClF2N4O2S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID88894588
Molecular FormulaC20H21ClF2N4O2S2
Molecular Weight487.00 g/mol
Exact Mass486.08
IUPAC Name1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCC(c1ccc(F)c(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F)S(N)(=O)=O
InChIInChI=1S/C20H21ClF2N4O2S2/c1-5-13(31(24,28)29)10-6-7-11(22)14(15(10)23)16-17(12-8-9-25-19(21)26-12)30-18(27-16)20(2,3)4/h6-9,13H,5H2,1-4H3,(H2,24,28,29)
InChIKeyNTXTYRNCIAYFLI-UHFFFAOYSA-N
XLogP5.24
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
5-(2-amino-6-(2-fluorophenyl)pyrimidin-4-yl)-N-propylthiazol-2-amine
CID 52948100
5-(6-(2-Fluorophenyl)-2-methylpyrimidin-4-yl)-n-propylthiazol-2-amine
CID 52948967
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]phenyl}-2,5-difluorobenzenesulfonamide
CID 57989722
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989790
N-{5-[5-(2-Amino-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-3-fluorobenzenesulfonamide
CID 57989798
N-{3-[5-[2-(Cyclopropylamino)-4-pyrimidinyl]-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 57989818
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2,6-difluorobenzenesulfonamide
CID 57989820

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 88894588) is 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide is CCC(c1ccc(F)c(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F)S(N)(=O)=O.
What is the InChIKey of 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is NTXTYRNCIAYFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O2S2/c1-5-13(31(24,28)29)10-6-7-11(22)14(15(10)23)16-17(12-8-9-25-19(21)26-12)30-18(27-16)20(2,3)4/h6-9,13H,5H2,1-4H3,(H2,24,28,29).
What are the key properties of 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide?
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 487.00 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 88894588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).