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

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

2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 155385890) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name	2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID	155385890
Molecular Formula	C28H37N5O4S
Molecular Weight	539.70 g/mol
Exact Mass	539.26
IUPAC Name	2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide
SMILES	CCCN(CCCNC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
InChI	InChI=1S/C28H37N5O4S/c1-3-11-32(12-5-10-30-2)28(35)24-13-23-9-8-22(15-26(23)31-27(29)16-24)21-6-4-7-25(14-21)38(36,37)33-17-20(18-33)19-34/h4,6-9,13-15,20,30,34H,3,5,10-12,16-19H2,1-2H3,(H2,29,31)
InChIKey	WFZYSYDFSPSSJH-UHFFFAOYSA-N
XLogP	2.59
TPSA	128.33 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide (CID 155385890) is 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide.

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

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

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

The InChIKey is WFZYSYDFSPSSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-3-11-32(12-5-10-30-2)28(35)24-13-23-9-8-22(15-26(23)31-27(29)16-24)21-6-4-7-25(14-21)38(36,37)33-17-20(18-33)19-34/h4,6-9,13-15,20,30,34H,3,5,10-12,16-19H2,1-2H3,(H2,29,31).

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

2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 155385890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).