N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide

C20H19ClF3N5O4S — CID 175428732

About N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide

N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide (PubChem CID 175428732) has the molecular formula C20H19ClF3N5O4S and a molecular weight of 517.92 g/mol. Its IUPAC name is N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide
• PubChem CID: 175428732
• Molecular Formula: C20H19ClF3N5O4S
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.08
• IUPAC Name: N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide
• SMILES: COC1CCN(S(=O)(=O)Nc2cc(F)c(F)c(Nc3ccc4ncn(C)c(=O)c4c3F)c2Cl)C1
• InChI: InChI=1S/C20H19ClF3N5O4S/c1-28-9-25-12-3-4-13(18(24)15(12)20(28)30)26-19-16(21)14(7-11(22)17(19)23)27-34(31,32)29-6-5-10(8-29)33-2/h3-4,7,9-10,26-27H,5-6,8H2,1-2H3
• InChIKey: LWDHBGNPBRBMCB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide?

The IUPAC name of N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide (CID 175428732) is N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide?

The canonical SMILES for N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide is COC1CCN(S(=O)(=O)Nc2cc(F)c(F)c(Nc3ccc4ncn(C)c(=O)c4c3F)c2Cl)C1.

What is the InChIKey of N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide?

The InChIKey is LWDHBGNPBRBMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O4S/c1-28-9-25-12-3-4-13(18(24)15(12)20(28)30)26-19-16(21)14(7-11(22)17(19)23)27-34(31,32)29-6-5-10(8-29)33-2/h3-4,7,9-10,26-27H,5-6,8H2,1-2H3.

What are the key properties of N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide?

N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide has a molecular weight of 517.92 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide is sourced from PubChem (CID 175428732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).