5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

C23H16ClF2N5O4S — CID 138675792

About 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 138675792) has the molecular formula C23H16ClF2N5O4S and a molecular weight of 531.93 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
• PubChem CID: 138675792
• Molecular Formula: C23H16ClF2N5O4S
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.06
• IUPAC Name: 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
• SMILES: COc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(-c3ccn[nH]3)nc2)c1F
• InChI: InChI=1S/C23H16ClF2N5O4S/c1-35-22-14(12-32)8-15(24)9-20(22)36(33,34)31-18-5-4-17(25)16(21(18)26)3-2-13-10-27-23(28-11-13)19-6-7-29-30-19/h4-11,31-32H,12H2,1H3,(H,29,30)
• InChIKey: CFADGWYWANQIIK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?

The IUPAC name of 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (CID 138675792) is 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?

The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is COc1c(CO)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(-c3ccn[nH]3)nc2)c1F.

What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?

The InChIKey is CFADGWYWANQIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O4S/c1-35-22-14(12-32)8-15(24)9-20(22)36(33,34)31-18-5-4-17(25)16(21(18)26)3-2-13-10-27-23(28-11-13)19-6-7-29-30-19/h4-11,31-32H,12H2,1H3,(H,29,30).

What are the key properties of 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?

5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 531.93 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 138675792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).