N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride

C28H32ClN3O4S2 — CID 67098187

About N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride

N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride (PubChem CID 67098187) has the molecular formula C28H32ClN3O4S2 and a molecular weight of 574.17 g/mol. Its IUPAC name is N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride
• PubChem CID: 67098187
• Molecular Formula: C28H32ClN3O4S2
• Molecular Weight: 574.17 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride
• SMILES: CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)CC#N.Cl
• InChI: InChI=1S/C28H31N3O4S2.ClH/c1-20(2)36-27-18-24(12-13-25(27)28(33)31-37(34,35)17-15-29)22-10-8-21(9-11-22)14-16-30-19-26(32)23-6-4-3-5-7-23;/h3-13,18,20,26,30,32H,14,16-17,19H2,1-2H3,(H,31,33);1H/t26-;/m0./s1
• InChIKey: WOPUITMOPKGNFM-SNYZSRNZSA-N
• XLogP: 4.72
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.17
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride (CID 67098187) is N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride.

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

The canonical SMILES for N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride is CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(=O)(=O)CC#N.Cl.

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

The InChIKey is WOPUITMOPKGNFM-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H31N3O4S2.ClH/c1-20(2)36-27-18-24(12-13-25(27)28(33)31-37(34,35)17-15-29)22-10-8-21(9-11-22)14-16-30-19-26(32)23-6-4-3-5-7-23;/h3-13,18,20,26,30,32H,14,16-17,19H2,1-2H3,(H,31,33);1H/t26-;/m0./s1.

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

N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride has a molecular weight of 574.17 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 67098187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).