3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C26H21ClF2N4O8S — CID 23991397

About 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23991397) has the molecular formula C26H21ClF2N4O8S and a molecular weight of 622.99 g/mol. Its IUPAC name is 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23991397
• Molecular Formula: C26H21ClF2N4O8S
• Molecular Weight: 622.99 g/mol
• Exact Mass: 622.07
• IUPAC Name: 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)C1N(C(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H21ClF2N4O8S/c27-20-13-19(8-9-21(20)29)42(40,41)32-11-10-31(26(37)15-4-6-17(28)7-5-15)25(32)24(36)30-22(14-23(34)35)16-2-1-3-18(12-16)33(38)39/h1-9,12-13,22,25H,10-11,14H2,(H,30,36)(H,34,35)
• InChIKey: RWORHEVPQBLQIY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 167.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.99
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23991397) is 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2ccc(F)cc2)CCN1S(=O)(=O)c1ccc(F)c(Cl)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is RWORHEVPQBLQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O8S/c27-20-13-19(8-9-21(20)29)42(40,41)32-11-10-31(26(37)15-4-6-17(28)7-5-15)25(32)24(36)30-22(14-23(34)35)16-2-1-3-18(12-16)33(38)39/h1-9,12-13,22,25H,10-11,14H2,(H,30,36)(H,34,35).

What are the key properties of 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 622.99 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(4-fluorobenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).