N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C24H20ClFN4O4S — CID 167306605

About N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 167306605) has the molecular formula C24H20ClFN4O4S and a molecular weight of 514.97 g/mol. Its IUPAC name is N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
• PubChem CID: 167306605
• Molecular Formula: C24H20ClFN4O4S
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.09
• IUPAC Name: N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
• SMILES: O=c1[nH]c2cc(F)c(S(=O)(=O)Nc3ccc(-c4cccc(N5CCCC5)c4)c(Cl)c3)cc2[nH]c1=O
• InChI: InChI=1S/C24H20ClFN4O4S/c25-18-11-15(6-7-17(18)14-4-3-5-16(10-14)30-8-1-2-9-30)29-35(33,34)22-13-21-20(12-19(22)26)27-23(31)24(32)28-21/h3-7,10-13,29H,1-2,8-9H2,(H,27,31)(H,28,32)
• InChIKey: OEYGFAFSYVVSTB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 115.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

The IUPAC name of N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 167306605) is N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

What is the SMILES notation for N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

The canonical SMILES for N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is O=c1[nH]c2cc(F)c(S(=O)(=O)Nc3ccc(-c4cccc(N5CCCC5)c4)c(Cl)c3)cc2[nH]c1=O.

What is the InChIKey of N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

The InChIKey is OEYGFAFSYVVSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S/c25-18-11-15(6-7-17(18)14-4-3-5-16(10-14)30-8-1-2-9-30)29-35(33,34)22-13-21-20(12-19(22)26)27-23(31)24(32)28-21/h3-7,10-13,29H,1-2,8-9H2,(H,27,31)(H,28,32).

What are the key properties of N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?

N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 514.97 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(3-pyrrolidin-1-ylphenyl)phenyl]-7-fluoro-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 167306605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).