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

C25H31N5O4S — CID 135718628

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135718628) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 135718628
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C25H31N5O4S/c1-2-29(17-23-27-22-10-6-5-9-21(22)25(32)28-23)18-24(31)26-19-11-13-20(14-12-19)35(33,34)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-18H2,1H3,(H,26,31)(H,27,28,32)
• InChIKey: ULCHMYVDNCEEDD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135718628) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

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

The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1.

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

The InChIKey is ULCHMYVDNCEEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-2-29(17-23-27-22-10-6-5-9-21(22)25(32)28-23)18-24(31)26-19-11-13-20(14-12-19)35(33,34)30-15-7-3-4-8-16-30/h5-6,9-14H,2-4,7-8,15-18H2,1H3,(H,26,31)(H,27,28,32).

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 497.62 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135718628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).