5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C19H14ClF3N4O2S — CID 134585178

IUPAC5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2(c3cc(F)ccc3F)CC2)cc1F
InChIInChI=1S/C19H14ClF3N4O2S/c20-13-8-17(30(28,29)27-18-3-6-24-10-25-18)15(23)9-16(13)26-19(4-5-19)12-7-11(21)1-2-14(12)22/h1-3,6-10,26H,4-5H2,(H,24,25,27)
InChIKeyNFAWWHWTOHANQI-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.45
Rot. Bonds6

About 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134585178) has the molecular formula C19H14ClF3N4O2S and a molecular weight of 454.86 g/mol. Its IUPAC name is 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134585178
Molecular FormulaC19H14ClF3N4O2S
Molecular Weight454.86 g/mol
Exact Mass454.05
IUPAC Name5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2(c3cc(F)ccc3F)CC2)cc1F
InChIInChI=1S/C19H14ClF3N4O2S/c20-13-8-17(30(28,29)27-18-3-6-24-10-25-18)15(23)9-16(13)26-19(4-5-19)12-7-11(21)1-2-14(12)22/h1-3,6-10,26H,4-5H2,(H,24,25,27)
InChIKeyNFAWWHWTOHANQI-UHFFFAOYSA-N
XLogP4.45
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134585178) is 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2(c3cc(F)ccc3F)CC2)cc1F.
What is the InChIKey of 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is NFAWWHWTOHANQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2S/c20-13-8-17(30(28,29)27-18-3-6-24-10-25-18)15(23)9-16(13)26-19(4-5-19)12-7-11(21)1-2-14(12)22/h1-3,6-10,26H,4-5H2,(H,24,25,27).
What are the key properties of 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 454.86 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(2,5-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134585178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).