2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide

C24H22F2N4O5S — CID 132537543

IUPAC2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide
SMILESCOCCn1cnc2ccc(-c3cnc(COC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O
InChIInChI=1S/C24H22F2N4O5S/c1-34-8-7-30-14-28-20-5-3-15(9-18(20)24(30)31)16-10-21(22(13-35-2)27-12-16)29-36(32,33)23-6-4-17(25)11-19(23)26/h3-6,9-12,14,29H,7-8,13H2,1-2H3
InChIKeyKXZQSWGNJVXBBI-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.33
Rot. Bonds9

About 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide (PubChem CID 132537543) has the molecular formula C24H22F2N4O5S and a molecular weight of 516.53 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide
PubChem CID132537543
Molecular FormulaC24H22F2N4O5S
Molecular Weight516.53 g/mol
Exact Mass516.13
IUPAC Name2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide
SMILESCOCCn1cnc2ccc(-c3cnc(COC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O
InChIInChI=1S/C24H22F2N4O5S/c1-34-8-7-30-14-28-20-5-3-15(9-18(20)24(30)31)16-10-21(22(13-35-2)27-12-16)29-36(32,33)23-6-4-17(25)11-19(23)26/h3-6,9-12,14,29H,7-8,13H2,1-2H3
InChIKeyKXZQSWGNJVXBBI-UHFFFAOYSA-N
XLogP3.33
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide (CID 132537543) is 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide is COCCn1cnc2ccc(-c3cnc(COC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O.
What is the InChIKey of 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is KXZQSWGNJVXBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O5S/c1-34-8-7-30-14-28-20-5-3-15(9-18(20)24(30)31)16-10-21(22(13-35-2)27-12-16)29-36(32,33)23-6-4-17(25)11-19(23)26/h3-6,9-12,14,29H,7-8,13H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 516.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-2-(methoxymethyl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 132537543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).