2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide

C31H38N2O5S — CID 67097970

IUPAC2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCC1
InChIInChI=1S/C31H38N2O5S/c34-19-6-20-39(37,38)33-31(36)28-16-15-27(21-29(28)25-7-4-5-8-25)24-13-11-23(12-14-24)17-18-32-22-30(35)26-9-2-1-3-10-26/h1-3,9-16,21,25,30,32,34-35H,4-8,17-20,22H2,(H,33,36)/t30-/m0/s1
InChIKeyXMBNLJPEWMMCCF-PMERELPUSA-N
MW550.72 g/mol
LogP4.32
Rot. Bonds13

About 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide

2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide (PubChem CID 67097970) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide.

Molecular Properties

Compound Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
PubChem CID67097970
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCC1
InChIInChI=1S/C31H38N2O5S/c34-19-6-20-39(37,38)33-31(36)28-16-15-27(21-29(28)25-7-4-5-8-25)24-13-11-23(12-14-24)17-18-32-22-30(35)26-9-2-1-3-10-26/h1-3,9-16,21,25,30,32,34-35H,4-8,17-20,22H2,(H,33,36)/t30-/m0/s1
InChIKeyXMBNLJPEWMMCCF-PMERELPUSA-N
XLogP4.32
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.72
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride
CID 67097396
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
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
3-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenyl]propyl N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91124193
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropyl)benzamide
CID 11606449
N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide
CID 67097176
N-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]-2-cyclopentyl-N-(3-hydroxypropylsulfonyl)-4-phenylbenzamide
CID 91023982
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
CID 11699932
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
CID 69103728
N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 67098187

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
The IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide (CID 67097970) is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide.
What is the SMILES notation for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
The canonical SMILES for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide is O=C(NS(=O)(=O)CCCO)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
The InChIKey is XMBNLJPEWMMCCF-PMERELPUSA-N. The full InChI is InChI=1S/C31H38N2O5S/c34-19-6-20-39(37,38)33-31(36)28-16-15-27(21-29(28)25-7-4-5-8-25)24-13-11-23(12-14-24)17-18-32-22-30(35)26-9-2-1-3-10-26/h1-3,9-16,21,25,30,32,34-35H,4-8,17-20,22H2,(H,33,36)/t30-/m0/s1.
What are the key properties of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide?
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide has a molecular weight of 550.72 g/mol, XLogP of 4.32, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-(3-hydroxypropylsulfonyl)benzamide is sourced from PubChem (CID 67097970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).