N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C19H16Cl2F3N5O3S — CID 175428669

About N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 175428669) has the molecular formula C19H16Cl2F3N5O3S and a molecular weight of 522.34 g/mol. Its IUPAC name is N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 175428669
• Molecular Formula: C19H16Cl2F3N5O3S
• Molecular Weight: 522.34 g/mol
• Exact Mass: 521.03
• IUPAC Name: N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: Cn1cnc2ccc(Nc3c(F)c(F)cc(NS(=O)(=O)N4CCC(F)C4)c3Cl)c(Cl)c2c1=O
• InChI: InChI=1S/C19H16Cl2F3N5O3S/c1-28-8-25-11-2-3-12(15(20)14(11)19(28)30)26-18-16(21)13(6-10(23)17(18)24)27-33(31,32)29-5-4-9(22)7-29/h2-3,6,8-9,26-27H,4-5,7H2,1H3
• InChIKey: XGVMEUZFHRVBCR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.34
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 175428669) is N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

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

The canonical SMILES for N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is Cn1cnc2ccc(Nc3c(F)c(F)cc(NS(=O)(=O)N4CCC(F)C4)c3Cl)c(Cl)c2c1=O.

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

The InChIKey is XGVMEUZFHRVBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N5O3S/c1-28-8-25-11-2-3-12(15(20)14(11)19(28)30)26-18-16(21)13(6-10(23)17(18)24)27-33(31,32)29-5-4-9(22)7-29/h2-3,6,8-9,26-27H,4-5,7H2,1H3.

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

N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 522.34 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 175428669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).