[5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

C24H18ClF2N5O8S2 — CID 66652782

About [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid

[5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (PubChem CID 66652782) has the molecular formula C24H18ClF2N5O8S2 and a molecular weight of 642.02 g/mol. Its IUPAC name is [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

• Compound Name: [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• PubChem CID: 66652782
• Molecular Formula: C24H18ClF2N5O8S2
• Molecular Weight: 642.02 g/mol
• Exact Mass: 641.03
• IUPAC Name: [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
• SMILES: O=C(O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2cn(C3CCCCO3)nc2[N+](=O)[O-])cc1F
• InChI: InChI=1S/C24H18ClF2N5O8S2/c25-16-8-20(42(37,38)31(24(33)34)21-11-41-12-28-21)17(27)9-19(16)40-18-5-4-13(26)7-14(18)15-10-30(29-23(15)32(35)36)22-3-1-2-6-39-22/h4-5,7-12,22H,1-3,6H2,(H,33,34)
• InChIKey: QZCYNHGSOYNDQQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 166.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.02
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The IUPAC name of [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid (CID 66652782) is [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid.

What is the SMILES notation for [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The canonical SMILES for [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is O=C(O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2cn(C3CCCCO3)nc2[N+](=O)[O-])cc1F.

What is the InChIKey of [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

The InChIKey is QZCYNHGSOYNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N5O8S2/c25-16-8-20(42(37,38)31(24(33)34)21-11-41-12-28-21)17(27)9-19(16)40-18-5-4-13(26)7-14(18)15-10-30(29-23(15)32(35)36)22-3-1-2-6-39-22/h4-5,7-12,22H,1-3,6H2,(H,33,34).

What are the key properties of [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid?

[5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid has a molecular weight of 642.02 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-fluoro-4-[4-fluoro-2-[3-nitro-1-(oxan-2-yl)pyrazol-4-yl]phenoxy]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 66652782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).