2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C32H44N4O4S — CID 158318277

About 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 158318277) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 158318277
• Molecular Formula: C32H44N4O4S
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.31
• IUPAC Name: 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCCCc1cc(-c2cccc(S(=O)(=O)N3CC(CO)C3)c2)cc2c1C=C(C(=O)N(CCC)CCC)CC(N)=N2
• InChI: InChI=1S/C32H44N4O4S/c1-4-7-8-10-25-15-26(24-11-9-12-28(16-24)41(39,40)36-20-23(21-36)22-37)18-30-29(25)17-27(19-31(33)34-30)32(38)35(13-5-2)14-6-3/h9,11-12,15-18,23,37H,4-8,10,13-14,19-22H2,1-3H3,(H2,33,34)
• InChIKey: CNACYPRYNQZXKI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 158318277) is 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCCCc1cc(-c2cccc(S(=O)(=O)N3CC(CO)C3)c2)cc2c1C=C(C(=O)N(CCC)CCC)CC(N)=N2.

What is the InChIKey of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is CNACYPRYNQZXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-4-7-8-10-25-15-26(24-11-9-12-28(16-24)41(39,40)36-20-23(21-36)22-37)18-30-29(25)17-27(19-31(33)34-30)32(38)35(13-5-2)14-6-3/h9,11-12,15-18,23,37H,4-8,10,13-14,19-22H2,1-3H3,(H2,33,34).

What are the key properties of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 580.80 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-6-pentyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 158318277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).