2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide

C26H33N5O5S — CID 163403073

About 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 163403073) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 163403073
• Molecular Formula: C26H33N5O5S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(OCCO)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C26H33N5O5S/c1-2-8-31(36-10-9-32)26(33)22-11-21-7-6-20(13-24(21)29-25(28)14-22)19-4-3-5-23(12-19)37(34,35)30-16-18(15-27)17-30/h3-7,11-13,18,32H,2,8-10,14-17,27H2,1H3,(H2,28,29)
• InChIKey: OMHWYOLMESGYQB-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 151.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 163403073) is 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCCO)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CN)C4)c3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is OMHWYOLMESGYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S/c1-2-8-31(36-10-9-32)26(33)22-11-21-7-6-20(13-24(21)29-25(28)14-22)19-4-3-5-23(12-19)37(34,35)30-16-18(15-27)17-30/h3-7,11-13,18,32H,2,8-10,14-17,27H2,1H3,(H2,28,29).

What are the key properties of 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-N-(2-hydroxyethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 163403073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).