2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C21H25N5O4S — CID 135415547

IUPAC2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H25N5O4S/c1-2-26(13-19-24-18-6-4-3-5-17(18)21(28)25-19)14-20(27)23-12-11-15-7-9-16(10-8-15)31(22,29)30/h3-10H,2,11-14H2,1H3,(H,23,27)(H2,22,29,30)(H,24,25,28)
InChIKeyCMLVCHRYKFARLI-UHFFFAOYSA-N
MW443.53 g/mol
LogP0.75
Rot. Bonds9

About 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 135415547) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID135415547
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESCCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H25N5O4S/c1-2-26(13-19-24-18-6-4-3-5-17(18)21(28)25-19)14-20(27)23-12-11-15-7-9-16(10-8-15)31(22,29)30/h3-10H,2,11-14H2,1H3,(H,23,27)(H2,22,29,30)(H,24,25,28)
InChIKeyCMLVCHRYKFARLI-UHFFFAOYSA-N
XLogP0.75
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 135415547) is 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is CMLVCHRYKFARLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-2-26(13-19-24-18-6-4-3-5-17(18)21(28)25-19)14-20(27)23-12-11-15-7-9-16(10-8-15)31(22,29)30/h3-10H,2,11-14H2,1H3,(H,23,27)(H2,22,29,30)(H,24,25,28).
What are the key properties of 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 443.53 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 135415547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).