N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C24H22F3N5O2S2 — CID 135271668

IUPACN-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C24H22F3N5O2S2/c1-24(2,3)22-31-19(20(35-22)17-11-12-29-23(28-4)30-17)13-7-5-10-16(18(13)27)32-36(33,34)21-14(25)8-6-9-15(21)26/h5-12,32H,1-4H3,(H,28,29,30)
InChIKeyPKMMPSMVSAFOCZ-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.82
Rot. Bonds6

About N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 135271668) has the molecular formula C24H22F3N5O2S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID135271668
Molecular FormulaC24H22F3N5O2S2
Molecular Weight533.60 g/mol
Exact Mass533.12
IUPAC NameN-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C24H22F3N5O2S2/c1-24(2,3)22-31-19(20(35-22)17-11-12-29-23(28-4)30-17)13-7-5-10-16(18(13)27)32-36(33,34)21-14(25)8-6-9-15(21)26/h5-12,32H,1-4H3,(H,28,29,30)
InChIKeyPKMMPSMVSAFOCZ-UHFFFAOYSA-N
XLogP5.82
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 135271668) is N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is PKMMPSMVSAFOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S2/c1-24(2,3)22-31-19(20(35-22)17-11-12-29-23(28-4)30-17)13-7-5-10-16(18(13)27)32-36(33,34)21-14(25)8-6-9-15(21)26/h5-12,32H,1-4H3,(H,28,29,30).
What are the key properties of N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 533.60 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 135271668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).