2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one

C20H21N3O3S — CID 135413659

IUPAC2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one
SMILESCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O3S/c1-14-9-10-15(13-18(14)27(25,26)23-11-5-2-6-12-23)19-21-17-8-4-3-7-16(17)20(24)22-19/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22,24)
InChIKeyXGLNSAJGGBRRPW-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one

2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one (PubChem CID 135413659) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one
PubChem CID135413659
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one
SMILESCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H21N3O3S/c1-14-9-10-15(13-18(14)27(25,26)23-11-5-2-6-12-23)19-21-17-8-4-3-7-16(17)20(24)22-19/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22,24)
InChIKeyXGLNSAJGGBRRPW-UHFFFAOYSA-N
XLogP3.07
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-phenylquinazolin-4-amine
CID 71495440
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552184
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552193
2-[3-(5-fluoro-2-methylphenyl)phenyl]-3H-quinazolin-4-one
CID 168552454
2-(4-methyl-3-pentoxyphenyl)-3H-quinazolin-4-one
CID 168551335
2-(2-chlorophenyl)-5-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53097974
2-(4-piperidin-1-ylsulfonylphenyl)-1H-benzimidazole
CID 101077984

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one (CID 135413659) is 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one is Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one?
The InChIKey is XGLNSAJGGBRRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-9-10-15(13-18(14)27(25,26)23-11-5-2-6-12-23)19-21-17-8-4-3-7-16(17)20(24)22-19/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22,24).
What are the key properties of 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one?
2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one has a molecular weight of 383.47 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135413659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).