2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide

C31H38N2O6S — CID 67098050

IUPAC2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(NS(=O)(=O)CCO)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H38N2O6S/c34-19-20-40(37,38)33-31(36)28-16-15-26(21-30(28)39-27-9-5-2-6-10-27)24-13-11-23(12-14-24)17-18-32-22-29(35)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,27,29,32,34-35H,2,5-6,9-10,17-20,22H2,(H,33,36)/t29-/m1/s1
InChIKeyOCWGZVXPZYEXBB-GDLZYMKVSA-N
MW566.72 g/mol
LogP3.98
Rot. Bonds13

About 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide

2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide (PubChem CID 67098050) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
PubChem CID67098050
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Name2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
SMILESO=C(NS(=O)(=O)CCO)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C31H38N2O6S/c34-19-20-40(37,38)33-31(36)28-16-15-26(21-30(28)39-27-9-5-2-6-10-27)24-13-11-23(12-14-24)17-18-32-22-29(35)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,27,29,32,34-35H,2,5-6,9-10,17-20,22H2,(H,33,36)/t29-/m1/s1
InChIKeyOCWGZVXPZYEXBB-GDLZYMKVSA-N
XLogP3.98
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide with MolForge

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Related Compounds

2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
CID 11699932
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
N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 67098027
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67097970
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
CID 69103728
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 24823462
2-[4-[3-cyclohexyloxy-4-(3-hydroxypropylsulfonylcarbamoyl)phenyl]phenoxy]ethyl-[(2R)-2-hydroxy-2-phenylethyl]carbamic acid
CID 67098253
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid
CID 69102568
N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide
CID 67097176

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide (CID 67098050) is 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide is O=C(NS(=O)(=O)CCO)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide?
The InChIKey is OCWGZVXPZYEXBB-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38N2O6S/c34-19-20-40(37,38)33-31(36)28-16-15-26(21-30(28)39-27-9-5-2-6-10-27)24-13-11-23(12-14-24)17-18-32-22-29(35)25-7-3-1-4-8-25/h1,3-4,7-8,11-16,21,27,29,32,34-35H,2,5-6,9-10,17-20,22H2,(H,33,36)/t29-/m1/s1.
What are the key properties of 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide?
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide has a molecular weight of 566.72 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 67098050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).