4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C18H14ClF3N4O2S — CID 134585172

IUPAC4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1)c1cc(Cl)ccc1F
InChIInChI=1S/C18H14ClF3N4O2S/c1-10(13-6-11(19)2-3-14(13)20)25-12-7-15(21)18(16(22)8-12)29(27,28)26-17-4-5-23-9-24-17/h2-10,25H,1H3,(H,23,24,26)/t10-/m0/s1
InChIKeyIWCIYRBRPJNPEM-JTQLQIEISA-N
MW442.85 g/mol
LogP4.52
Rot. Bonds6

About 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134585172) has the molecular formula C18H14ClF3N4O2S and a molecular weight of 442.85 g/mol. Its IUPAC name is 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134585172
Molecular FormulaC18H14ClF3N4O2S
Molecular Weight442.85 g/mol
Exact Mass442.05
IUPAC Name4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1)c1cc(Cl)ccc1F
InChIInChI=1S/C18H14ClF3N4O2S/c1-10(13-6-11(19)2-3-14(13)20)25-12-7-15(21)18(16(22)8-12)29(27,28)26-17-4-5-23-9-24-17/h2-10,25H,1H3,(H,23,24,26)/t10-/m0/s1
InChIKeyIWCIYRBRPJNPEM-JTQLQIEISA-N
XLogP4.52
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134585172) is 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1)c1cc(Cl)ccc1F.
What is the InChIKey of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is IWCIYRBRPJNPEM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClF3N4O2S/c1-10(13-6-11(19)2-3-14(13)20)25-12-7-15(21)18(16(22)8-12)29(27,28)26-17-4-5-23-9-24-17/h2-10,25H,1H3,(H,23,24,26)/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 442.85 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134585172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).