(2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide

C22H22ClF2N5O4S — CID 167168310

About (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide

(2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide (PubChem CID 167168310) has the molecular formula C22H22ClF2N5O4S and a molecular weight of 525.97 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
• PubChem CID: 167168310
• Molecular Formula: C22H22ClF2N5O4S
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.10
• IUPAC Name: (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
• InChI: InChI=1S/C22H22ClF2N5O4S/c23-16-11-15(1-2-17(16)29-5-7-34-8-6-29)27-22(31)18-3-4-30(18)35(32,33)19-10-13(21(24)25)9-14-12-26-28-20(14)19/h1-2,9-12,18,21H,3-8H2,(H,26,28)(H,27,31)/t18-/m0/s1
• InChIKey: WHKCLLCUCJJUBN-SFHVURJKSA-N
• XLogP: 3.39
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?

The IUPAC name of (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide (CID 167168310) is (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?

The canonical SMILES for (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide is O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@@H]1CCN1S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12.

What is the InChIKey of (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?

The InChIKey is WHKCLLCUCJJUBN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClF2N5O4S/c23-16-11-15(1-2-17(16)29-5-7-34-8-6-29)27-22(31)18-3-4-30(18)35(32,33)19-10-13(21(24)25)9-14-12-26-28-20(14)19/h1-2,9-12,18,21H,3-8H2,(H,26,28)(H,27,31)/t18-/m0/s1.

What are the key properties of (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide?

(2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide has a molecular weight of 525.97 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide is sourced from PubChem (CID 167168310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).