N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide

C27H31N3O5S — CID 5135506

About N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide

N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide (PubChem CID 5135506) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide
• PubChem CID: 5135506
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide
• SMILES: COCCCN(C(C)c1nc2ccccc2c(=O)n1CCOC)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H31N3O5S/c1-20(26-28-25-12-7-6-11-24(25)27(31)29(26)16-18-35-3)30(15-8-17-34-2)36(32,33)23-14-13-21-9-4-5-10-22(21)19-23/h4-7,9-14,19-20H,8,15-18H2,1-3H3
• InChIKey: NZIGLPVREIQIAF-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide?

The IUPAC name of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide (CID 5135506) is N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide.

What is the SMILES notation for N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide?

The canonical SMILES for N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide is COCCCN(C(C)c1nc2ccccc2c(=O)n1CCOC)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide?

The InChIKey is NZIGLPVREIQIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-20(26-28-25-12-7-6-11-24(25)27(31)29(26)16-18-35-3)30(15-8-17-34-2)36(32,33)23-14-13-21-9-4-5-10-22(21)19-23/h4-7,9-14,19-20H,8,15-18H2,1-3H3.

What are the key properties of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide?

N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide has a molecular weight of 509.63 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide is sourced from PubChem (CID 5135506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).