5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid

C19H17ClFN5O7S — CID 24882671

About 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid

5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid (PubChem CID 24882671) has the molecular formula C19H17ClFN5O7S and a molecular weight of 513.89 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid
• PubChem CID: 24882671
• Molecular Formula: C19H17ClFN5O7S
• Molecular Weight: 513.89 g/mol
• Exact Mass: 513.05
• IUPAC Name: 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid
• SMILES: [N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)cc1
• InChI: InChI=1S/C19H17ClFN5O7S/c20-14-7-15(21)16(6-13(14)19(30)31)34(32,33)24-8-10-1-3-11(4-2-10)18(29)25-12(5-17(27)28)9-23-26-22/h1-4,6-7,12,24H,5,8-9H2,(H,25,29)(H,27,28)(H,30,31)/t12-/m0/s1
• InChIKey: QSBKKHSIMBZWPK-LBPRGKRZSA-N
• XLogP: 2.54
• TPSA: 198.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid?

The IUPAC name of 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid (CID 24882671) is 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid.

What is the SMILES notation for 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid?

The canonical SMILES for 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid is [N-]=[N+]=NC[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)cc1.

What is the InChIKey of 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid?

The InChIKey is QSBKKHSIMBZWPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17ClFN5O7S/c20-14-7-15(21)16(6-13(14)19(30)31)34(32,33)24-8-10-1-3-11(4-2-10)18(29)25-12(5-17(27)28)9-23-26-22/h1-4,6-7,12,24H,5,8-9H2,(H,25,29)(H,27,28)(H,30,31)/t12-/m0/s1.

What are the key properties of 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid?

5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid has a molecular weight of 513.89 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid is sourced from PubChem (CID 24882671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).