N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C26H24F2N4O5S — CID 134135780

IUPACN-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOCCn1cnc2ccc(-c3cnc(COC4CC4)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O
InChIInChI=1S/C26H24F2N4O5S/c1-36-9-8-32-15-30-22-6-2-16(10-20(22)26(32)33)17-11-23(24(29-13-17)14-37-19-4-5-19)31-38(34,35)25-7-3-18(27)12-21(25)28/h2-3,6-7,10-13,15,19,31H,4-5,8-9,14H2,1H3
InChIKeyRSAPXJDKVDWQIB-UHFFFAOYSA-N
MW542.56 g/mol
LogP3.86
Rot. Bonds10

About N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 134135780) has the molecular formula C26H24F2N4O5S and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID134135780
Molecular FormulaC26H24F2N4O5S
Molecular Weight542.56 g/mol
Exact Mass542.14
IUPAC NameN-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOCCn1cnc2ccc(-c3cnc(COC4CC4)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O
InChIInChI=1S/C26H24F2N4O5S/c1-36-9-8-32-15-30-22-6-2-16(10-20(22)26(32)33)17-11-23(24(29-13-17)14-37-19-4-5-19)31-38(34,35)25-7-3-18(27)12-21(25)28/h2-3,6-7,10-13,15,19,31H,4-5,8-9,14H2,1H3
InChIKeyRSAPXJDKVDWQIB-UHFFFAOYSA-N
XLogP3.86
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 134135780) is N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COCCn1cnc2ccc(-c3cnc(COC4CC4)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O.
What is the InChIKey of N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RSAPXJDKVDWQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O5S/c1-36-9-8-32-15-30-22-6-2-16(10-20(22)26(32)33)17-11-23(24(29-13-17)14-37-19-4-5-19)31-38(34,35)25-7-3-18(27)12-21(25)28/h2-3,6-7,10-13,15,19,31H,4-5,8-9,14H2,1H3.
What are the key properties of N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 542.56 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropyloxymethyl)-5-[3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 134135780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).