N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H22N4O4S — CID 135697606

IUPACN-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O4S/c1-24(14-19-22-18-7-3-2-6-17(18)20(26)23-19)21(27)15-8-10-16(11-9-15)30(28,29)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,23,26)
InChIKeyOWYJWWBNTRWBOS-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.98
Rot. Bonds5

About N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 135697606) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID135697606
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22N4O4S/c1-24(14-19-22-18-7-3-2-6-17(18)20(26)23-19)21(27)15-8-10-16(11-9-15)30(28,29)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,23,26)
InChIKeyOWYJWWBNTRWBOS-UHFFFAOYSA-N
XLogP1.98
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 135697606) is N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OWYJWWBNTRWBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-24(14-19-22-18-7-3-2-6-17(18)20(26)23-19)21(27)15-8-10-16(11-9-15)30(28,29)25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,23,26).
What are the key properties of N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 426.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 135697606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).