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

C21H24ClFN4O2S2 — CID 88894585

IUPAC1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)C(c1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F)S(N)(=O)=O
InChIInChI=1S/C21H24ClFN4O2S2/c1-11(2)18(31(24,28)29)13-8-6-7-12(15(13)23)16-17(14-9-10-25-20(22)26-14)30-19(27-16)21(3,4)5/h6-11,18H,1-5H3,(H2,24,28,29)
InChIKeyUPBKZJFTMSOXER-UHFFFAOYSA-N
MW483.03 g/mol
LogP5.34
Rot. Bonds5

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

1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide (PubChem CID 88894585) has the molecular formula C21H24ClFN4O2S2 and a molecular weight of 483.03 g/mol. Its IUPAC name is 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
PubChem CID88894585
Molecular FormulaC21H24ClFN4O2S2
Molecular Weight483.03 g/mol
Exact Mass482.10
IUPAC Name1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)C(c1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F)S(N)(=O)=O
InChIInChI=1S/C21H24ClFN4O2S2/c1-11(2)18(31(24,28)29)13-8-6-7-12(15(13)23)16-17(14-9-10-25-20(22)26-14)30-19(27-16)21(3,4)5/h6-11,18H,1-5H3,(H2,24,28,29)
InChIKeyUPBKZJFTMSOXER-UHFFFAOYSA-N
XLogP5.34
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluorophenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide (CID 88894585) is 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide is CC(C)C(c1cccc(-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-fluorophenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is UPBKZJFTMSOXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S2/c1-11(2)18(31(24,28)29)13-8-6-7-12(15(13)23)16-17(14-9-10-25-20(22)26-14)30-19(27-16)21(3,4)5/h6-11,18H,1-5H3,(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-fluorophenyl]-2-methylpropane-1-sulfonamide?
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 483.03 g/mol, XLogP of 5.34, 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-fluorophenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 88894585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).