N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine

C21H24N4O2S — CID 133306585

IUPACN-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine
SMILESCc1ccc2ncnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C21H24N4O2S/c1-16-7-8-20-19(13-16)21(23-15-22-20)24-18-9-11-25(12-10-18)28(26,27)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3,(H,22,23,24)
InChIKeyWPILBZOURBUOSI-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.34
Rot. Bonds5

About N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine

N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine (PubChem CID 133306585) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine
PubChem CID133306585
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine
SMILESCc1ccc2ncnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C21H24N4O2S/c1-16-7-8-20-19(13-16)21(23-15-22-20)24-18-9-11-25(12-10-18)28(26,27)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3,(H,22,23,24)
InChIKeyWPILBZOURBUOSI-UHFFFAOYSA-N
XLogP3.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine?
The IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine (CID 133306585) is N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine.
What is the SMILES notation for N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine?
The canonical SMILES for N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine is Cc1ccc2ncnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2c1.
What is the InChIKey of N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine?
The InChIKey is WPILBZOURBUOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-16-7-8-20-19(13-16)21(23-15-22-20)24-18-9-11-25(12-10-18)28(26,27)14-17-5-3-2-4-6-17/h2-8,13,15,18H,9-12,14H2,1H3,(H,22,23,24).
What are the key properties of N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine?
N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine has a molecular weight of 396.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine is sourced from PubChem (CID 133306585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).