N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide

C18H14ClF3N4O4S — CID 165149868

IUPACN-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide
SMILESCn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC(F)C4)c3Cl)c(F)c2c1=O
InChIInChI=1S/C18H14ClF3N4O4S/c1-25-8-23-11-4-5-13(16(22)14(11)18(25)27)30-17-10(21)2-3-12(15(17)19)24-31(28,29)26-6-9(20)7-26/h2-5,8-9,24H,6-7H2,1H3
InChIKeyHTIZSUAQAFHLGJ-UHFFFAOYSA-N
MW474.85 g/mol
LogP2.97
Rot. Bonds5

About N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide

N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide (PubChem CID 165149868) has the molecular formula C18H14ClF3N4O4S and a molecular weight of 474.85 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide
PubChem CID165149868
Molecular FormulaC18H14ClF3N4O4S
Molecular Weight474.85 g/mol
Exact Mass474.04
IUPAC NameN-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide
SMILESCn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC(F)C4)c3Cl)c(F)c2c1=O
InChIInChI=1S/C18H14ClF3N4O4S/c1-25-8-23-11-4-5-13(16(22)14(11)18(25)27)30-17-10(21)2-3-12(15(17)19)24-31(28,29)26-6-9(20)7-26/h2-5,8-9,24H,6-7H2,1H3
InChIKeyHTIZSUAQAFHLGJ-UHFFFAOYSA-N
XLogP2.97
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide?
The IUPAC name of N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide (CID 165149868) is N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide?
The canonical SMILES for N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide is Cn1cnc2ccc(Oc3c(F)ccc(NS(=O)(=O)N4CC(F)C4)c3Cl)c(F)c2c1=O.
What is the InChIKey of N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide?
The InChIKey is HTIZSUAQAFHLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O4S/c1-25-8-23-11-4-5-13(16(22)14(11)18(25)27)30-17-10(21)2-3-12(15(17)19)24-31(28,29)26-6-9(20)7-26/h2-5,8-9,24H,6-7H2,1H3.
What are the key properties of N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide?
N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide has a molecular weight of 474.85 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide is sourced from PubChem (CID 165149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).