2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one

C19H20ClN3O3S — CID 135543467

IUPAC2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20ClN3O3S/c1-2-23(11-12-27(25,26)15-9-7-14(20)8-10-15)13-18-21-17-6-4-3-5-16(17)19(24)22-18/h3-10H,2,11-13H2,1H3,(H,21,22,24)
InChIKeyIPVPMLCGJDYFHR-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.87
Rot. Bonds7

About 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one

2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135543467) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one
PubChem CID135543467
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H20ClN3O3S/c1-2-23(11-12-27(25,26)15-9-7-14(20)8-10-15)13-18-21-17-6-4-3-5-16(17)19(24)22-18/h3-10H,2,11-13H2,1H3,(H,21,22,24)
InChIKeyIPVPMLCGJDYFHR-UHFFFAOYSA-N
XLogP2.87
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one (CID 135543467) is 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one is CCN(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is IPVPMLCGJDYFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-2-23(11-12-27(25,26)15-9-7-14(20)8-10-15)13-18-21-17-6-4-3-5-16(17)19(24)22-18/h3-10H,2,11-13H2,1H3,(H,21,22,24).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one?
2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 405.91 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfonylethyl-ethylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135543467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).