sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide

C23H26ClFN5NaO5S — CID 177211096

About sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide

sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide (PubChem CID 177211096) has the molecular formula C23H26ClFN5NaO5S and a molecular weight of 562.00 g/mol. Its IUPAC name is sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide.

Molecular Properties

• Compound Name: sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide
• PubChem CID: 177211096
• Molecular Formula: C23H26ClFN5NaO5S
• Molecular Weight: 562.00 g/mol
• Exact Mass: 561.12
• IUPAC Name: sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide
• SMILES: CNC(=O)c1cc(Cl)c(F)cc1[N-]C(=O)C1(c2ccccc2C(C)C)CN(S(=O)(=O)NC(=O)CN)C1.[Na+]
• InChI: InChI=1S/C23H27ClFN5O5S.Na/c1-13(2)14-6-4-5-7-16(14)23(11-30(12-23)36(34,35)29-20(31)10-26)22(33)28-19-9-18(25)17(24)8-15(19)21(32)27-3;/h4-9,13H,10-12,26H2,1-3H3,(H3,27,28,29,31,32,33);/q;+1/p-1
• InChIKey: KBJWSCLJEMHHRU-UHFFFAOYSA-M
• XLogP: -0.93
• TPSA: 152.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.00
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide?

The IUPAC name of sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide (CID 177211096) is sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide.

What is the SMILES notation for sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide?

The canonical SMILES for sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide is CNC(=O)c1cc(Cl)c(F)cc1[N-]C(=O)C1(c2ccccc2C(C)C)CN(S(=O)(=O)NC(=O)CN)C1.[Na+].

What is the InChIKey of sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide?

The InChIKey is KBJWSCLJEMHHRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27ClFN5O5S.Na/c1-13(2)14-6-4-5-7-16(14)23(11-30(12-23)36(34,35)29-20(31)10-26)22(33)28-19-9-18(25)17(24)8-15(19)21(32)27-3;/h4-9,13H,10-12,26H2,1-3H3,(H3,27,28,29,31,32,33);/q;+1/p-1.

What are the key properties of sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide?

sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide has a molecular weight of 562.00 g/mol, XLogP of -0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [1-[(2-aminoacetyl)sulfamoyl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]azanide is sourced from PubChem (CID 177211096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).