3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C26H32N4O4S — CID 135715086

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 135715086) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• PubChem CID: 135715086
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• SMILES: CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1
• InChI: InChI=1S/C26H32N4O4S/c1-2-29(19-24-27-23-10-6-5-9-22(23)26(32)28-24)25(31)16-13-20-11-14-21(15-12-20)35(33,34)30-17-7-3-4-8-18-30/h5-6,9-12,14-15H,2-4,7-8,13,16-19H2,1H3,(H,27,28,32)
• InChIKey: BSNPASRTJWOTMD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 103.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 135715086) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1.

What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

The InChIKey is BSNPASRTJWOTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-2-29(19-24-27-23-10-6-5-9-22(23)26(32)28-24)25(31)16-13-20-11-14-21(15-12-20)35(33,34)30-17-7-3-4-8-18-30/h5-6,9-12,14-15H,2-4,7-8,13,16-19H2,1H3,(H,27,28,32).

What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 496.63 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 135715086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).