N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

C26H18F3N5O2S2 — CID 147121705

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccccc4)sc3-c3ccnc(N)n3)c2F)c1F
InChIInChI=1S/C26H18F3N5O2S2/c1-14-10-11-17(27)24(20(14)28)38(35,36)34-18-9-5-8-16(21(18)29)22-23(19-12-13-31-26(30)32-19)37-25(33-22)15-6-3-2-4-7-15/h2-13,34H,1H3,(H2,30,31,32)
InChIKeyBOMMBQNLXWSSHR-UHFFFAOYSA-N
MW553.59 g/mol
LogP6.04
Rot. Bonds6

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (PubChem CID 147121705) has the molecular formula C26H18F3N5O2S2 and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
PubChem CID147121705
Molecular FormulaC26H18F3N5O2S2
Molecular Weight553.59 g/mol
Exact Mass553.09
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccccc4)sc3-c3ccnc(N)n3)c2F)c1F
InChIInChI=1S/C26H18F3N5O2S2/c1-14-10-11-17(27)24(20(14)28)38(35,36)34-18-9-5-8-16(21(18)29)22-23(19-12-13-31-26(30)32-19)37-25(33-22)15-6-3-2-4-7-15/h2-13,34H,1H3,(H2,30,31,32)
InChIKeyBOMMBQNLXWSSHR-UHFFFAOYSA-N
XLogP6.04
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (CID 147121705) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(-c4ccccc4)sc3-c3ccnc(N)n3)c2F)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The InChIKey is BOMMBQNLXWSSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O2S2/c1-14-10-11-17(27)24(20(14)28)38(35,36)34-18-9-5-8-16(21(18)29)22-23(19-12-13-31-26(30)32-19)37-25(33-22)15-6-3-2-4-7-15/h2-13,34H,1H3,(H2,30,31,32).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide has a molecular weight of 553.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 147121705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).