2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride

C31H39ClN2O6S — CID 67097396

IUPAC2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)cc1C1CCCC1
InChIInChI=1S/C31H38N2O6S.ClH/c34-18-6-20-40(37,38)33-31(36)28-16-13-26(21-29(28)24-7-4-5-8-24)23-11-14-27(15-12-23)39-19-17-32-22-30(35)25-9-2-1-3-10-25;/h1-3,9-16,21,24,30,32,34-35H,4-8,17-20,22H2,(H,33,36);1H/t30-;/m1./s1
InChIKeyGZDWMQCJAJAHNP-VNUFCWELSA-N
MW603.18 g/mol
LogP4.58
Rot. Bonds14

About 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride

2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride (PubChem CID 67097396) has the molecular formula C31H39ClN2O6S and a molecular weight of 603.18 g/mol. Its IUPAC name is 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride
PubChem CID67097396
Molecular FormulaC31H39ClN2O6S
Molecular Weight603.18 g/mol
Exact Mass602.22
IUPAC Name2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride
SMILESCl.O=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)cc1C1CCCC1
InChIInChI=1S/C31H38N2O6S.ClH/c34-18-6-20-40(37,38)33-31(36)28-16-13-26(21-29(28)24-7-4-5-8-24)23-11-14-27(15-12-23)39-19-17-32-22-30(35)25-9-2-1-3-10-25;/h1-3,9-16,21,24,30,32,34-35H,4-8,17-20,22H2,(H,33,36);1H/t30-;/m1./s1
InChIKeyGZDWMQCJAJAHNP-VNUFCWELSA-N
XLogP4.58
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.18
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67097970
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide
CID 69103611
N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide
CID 91023982
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
CID 67098253
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
CID 69103383
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69103384
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91124193
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride
CID 69103970
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 11563369

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride?
The IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride (CID 67097396) is 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride.
What is the SMILES notation for 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride?
The canonical SMILES for 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride is Cl.O=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride?
The InChIKey is GZDWMQCJAJAHNP-VNUFCWELSA-N. The full InChI is InChI=1S/C31H38N2O6S.ClH/c34-18-6-20-40(37,38)33-31(36)28-16-13-26(21-29(28)24-7-4-5-8-24)23-11-14-27(15-12-23)39-19-17-32-22-30(35)25-9-2-1-3-10-25;/h1-3,9-16,21,24,30,32,34-35H,4-8,17-20,22H2,(H,33,36);1H/t30-;/m1./s1.
What are the key properties of 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride?
2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride has a molecular weight of 603.18 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride is sourced from PubChem (CID 67097396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).