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

C29H35ClN2O4S — CID 42639316

IUPAC2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCC1.Cl
InChIInChI=1S/C29H34N2O4S.ClH/c1-36(34,35)31-29(33)26-16-15-25(19-27(26)23-7-5-6-8-23)22-13-11-21(12-14-22)17-18-30-20-28(32)24-9-3-2-4-10-24;/h2-4,9-16,19,23,28,30,32H,5-8,17-18,20H2,1H3,(H,31,33);1H/t28-;/m0./s1
InChIKeyCXEJQKAZNHTVAJ-JCOPYZAKSA-N
MW543.13 g/mol
LogP4.99
Rot. Bonds10

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

2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (PubChem CID 42639316) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
PubChem CID42639316
Molecular FormulaC29H35ClN2O4S
Molecular Weight543.13 g/mol
Exact Mass542.20
IUPAC Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCC1.Cl
InChIInChI=1S/C29H34N2O4S.ClH/c1-36(34,35)31-29(33)26-16-15-25(19-27(26)23-7-5-6-8-23)22-13-11-21(12-14-22)17-18-30-20-28(32)24-9-3-2-4-10-24;/h2-4,9-16,19,23,28,30,32H,5-8,17-18,20H2,1H3,(H,31,33);1H/t28-;/m0./s1
InChIKeyCXEJQKAZNHTVAJ-JCOPYZAKSA-N
XLogP4.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.13
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (CID 42639316) is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 2-cyclopentyl-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)cc1C1CCCC1.Cl.
What is the InChIKey of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The InChIKey is CXEJQKAZNHTVAJ-JCOPYZAKSA-N. The full InChI is InChI=1S/C29H34N2O4S.ClH/c1-36(34,35)31-29(33)26-16-15-25(19-27(26)23-7-5-6-8-23)22-13-11-21(12-14-22)17-18-30-20-28(32)24-9-3-2-4-10-24;/h2-4,9-16,19,23,28,30,32H,5-8,17-18,20H2,1H3,(H,31,33);1H/t28-;/m0./s1.
What are the key properties of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride has a molecular weight of 543.13 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 42639316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).