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

C27H24ClFN4O8S — CID 23793141

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

3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23793141) has the molecular formula C27H24ClFN4O8S and a molecular weight of 619.03 g/mol. Its IUPAC name is 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23793141
• Molecular Formula: C27H24ClFN4O8S
• Molecular Weight: 619.03 g/mol
• Exact Mass: 618.10
• IUPAC Name: 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C27H24ClFN4O8S/c1-16-4-2-6-18(12-16)27(37)31-10-11-32(42(40,41)20-8-9-22(29)21(28)14-20)26(31)25(36)30-23(15-24(34)35)17-5-3-7-19(13-17)33(38)39/h2-9,12-14,23,26H,10-11,15H2,1H3,(H,30,36)(H,34,35)
• InChIKey: QDLWBHNFWGPFAK-UHFFFAOYSA-N
• XLogP: 3.50
• 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	619.03
LogP ≤ 5	3.50
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-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23793141) is 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

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

The canonical SMILES for 3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is QDLWBHNFWGPFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O8S/c1-16-4-2-6-18(12-16)27(37)31-10-11-32(42(40,41)20-8-9-22(29)21(28)14-20)26(31)25(36)30-23(15-24(34)35)17-5-3-7-19(13-17)33(38)39/h2-9,12-14,23,26H,10-11,15H2,1H3,(H,30,36)(H,34,35).

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

3-[[1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 619.03 g/mol, XLogP of 3.50, 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-(3-methylbenzoyl)imidazolidine-2-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23793141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).