4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride

C29H37Cl2N3O4S — CID 69103970

About 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride

4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride (PubChem CID 69103970) has the molecular formula C29H37Cl2N3O4S and a molecular weight of 594.61 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride
• PubChem CID: 69103970
• Molecular Formula: C29H37Cl2N3O4S
• Molecular Weight: 594.61 g/mol
• Exact Mass: 593.19
• IUPAC Name: 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride
• SMILES: CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccc(N)cc3)cc2)cc1C1CCCC1.Cl.Cl
• InChI: InChI=1S/C29H35N3O4S.2ClH/c1-37(35,36)32-29(34)26-15-12-24(18-27(26)22-4-2-3-5-22)21-8-6-20(7-9-21)16-17-31-19-28(33)23-10-13-25(30)14-11-23;;/h6-15,18,22,28,31,33H,2-5,16-17,19,30H2,1H3,(H,32,34);2*1H/t28-;;/m1../s1
• InChIKey: WYKZJRIERSXDQX-QDSLRZTOSA-N
• XLogP: 4.99
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride?

The IUPAC name of 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride (CID 69103970) is 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride.

What is the SMILES notation for 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride?

The canonical SMILES for 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccc(N)cc3)cc2)cc1C1CCCC1.Cl.Cl.

What is the InChIKey of 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride?

The InChIKey is WYKZJRIERSXDQX-QDSLRZTOSA-N. The full InChI is InChI=1S/C29H35N3O4S.2ClH/c1-37(35,36)32-29(34)26-15-12-24(18-27(26)22-4-2-3-5-22)21-8-6-20(7-9-21)16-17-31-19-28(33)23-10-13-25(30)14-11-23;;/h6-15,18,22,28,31,33H,2-5,16-17,19,30H2,1H3,(H,32,34);2*1H/t28-;;/m1../s1.

What are the key properties of 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride?

4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 594.61 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 69103970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).