2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride

C31H39ClN2O4S — CID 42639964

About 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride

2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (PubChem CID 42639964) has the molecular formula C31H39ClN2O4S and a molecular weight of 571.18 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
• PubChem CID: 42639964
• Molecular Formula: C31H39ClN2O4S
• Molecular Weight: 571.18 g/mol
• Exact Mass: 570.23
• IUPAC Name: 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
• SMILES: CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1CC1CCCCC1.Cl
• InChI: InChI=1S/C31H38N2O4S.ClH/c1-38(36,37)33-31(35)29-17-16-27(21-28(29)20-24-8-4-2-5-9-24)25-14-12-23(13-15-25)18-19-32-22-30(34)26-10-6-3-7-11-26;/h3,6-7,10-17,21,24,30,32,34H,2,4-5,8-9,18-20,22H2,1H3,(H,33,35);1H/t30-;/m0./s1
• InChIKey: KEDCMNFACZGLMS-CZCBIWLKSA-N
• XLogP: 5.45
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.18
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?

The IUPAC name of 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (CID 42639964) is 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.

What is the SMILES notation for 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?

The canonical SMILES for 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1CC1CCCCC1.Cl.

What is the InChIKey of 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?

The InChIKey is KEDCMNFACZGLMS-CZCBIWLKSA-N. The full InChI is InChI=1S/C31H38N2O4S.ClH/c1-38(36,37)33-31(35)29-17-16-27(21-28(29)20-24-8-4-2-5-9-24)25-14-12-23(13-15-25)18-19-32-22-30(34)26-10-6-3-7-11-26;/h3,6-7,10-17,21,24,30,32,34H,2,4-5,8-9,18-20,22H2,1H3,(H,33,35);1H/t30-;/m0./s1.

What are the key properties of 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?

2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride has a molecular weight of 571.18 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 42639964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).