3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one

C19H20ClN3O3S — CID 122504880

IUPAC3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one
SMILESCCCc1ccc2ncn(Nc3cc(Cl)ccc3S(=O)(=O)CC)c(=O)c2c1
InChIInChI=1S/C19H20ClN3O3S/c1-3-5-13-6-8-16-15(10-13)19(24)23(12-21-16)22-17-11-14(20)7-9-18(17)27(25,26)4-2/h6-12,22H,3-5H2,1-2H3
InChIKeyWQLXNGPXUNHHSL-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.67
Rot. Bonds6

About 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one

3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one (PubChem CID 122504880) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one
PubChem CID122504880
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one
SMILESCCCc1ccc2ncn(Nc3cc(Cl)ccc3S(=O)(=O)CC)c(=O)c2c1
InChIInChI=1S/C19H20ClN3O3S/c1-3-5-13-6-8-16-15(10-13)19(24)23(12-21-16)22-17-11-14(20)7-9-18(17)27(25,26)4-2/h6-12,22H,3-5H2,1-2H3
InChIKeyWQLXNGPXUNHHSL-UHFFFAOYSA-N
XLogP3.67
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one (CID 122504880) is 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one is CCCc1ccc2ncn(Nc3cc(Cl)ccc3S(=O)(=O)CC)c(=O)c2c1.
What is the InChIKey of 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one?
The InChIKey is WQLXNGPXUNHHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-3-5-13-6-8-16-15(10-13)19(24)23(12-21-16)22-17-11-14(20)7-9-18(17)27(25,26)4-2/h6-12,22H,3-5H2,1-2H3.
What are the key properties of 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one?
3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one has a molecular weight of 405.91 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one is sourced from PubChem (CID 122504880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).