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

C30H37ClN2O4S — CID 42639486

IUPAC2-cyclohexyl-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)cc1C1CCCCC1.Cl
InChIInChI=1S/C30H36N2O4S.ClH/c1-37(35,36)32-30(34)27-17-16-26(20-28(27)24-8-4-2-5-9-24)23-14-12-22(13-15-23)18-19-31-21-29(33)25-10-6-3-7-11-25;/h3,6-7,10-17,20,24,29,31,33H,2,4-5,8-9,18-19,21H2,1H3,(H,32,34);1H/t29-;/m0./s1
InChIKeyMUWCRSMWJWUDML-JMAPEOGHSA-N
MW557.16 g/mol
LogP5.38
Rot. Bonds10

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

2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (PubChem CID 42639486) has the molecular formula C30H37ClN2O4S and a molecular weight of 557.16 g/mol. Its IUPAC name is 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
PubChem CID42639486
Molecular FormulaC30H37ClN2O4S
Molecular Weight557.16 g/mol
Exact Mass556.22
IUPAC Name2-cyclohexyl-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)cc1C1CCCCC1.Cl
InChIInChI=1S/C30H36N2O4S.ClH/c1-37(35,36)32-30(34)27-17-16-26(20-28(27)24-8-4-2-5-9-24)23-14-12-22(13-15-23)18-19-31-21-29(33)25-10-6-3-7-11-25;/h3,6-7,10-17,20,24,29,31,33H,2,4-5,8-9,18-19,21H2,1H3,(H,32,34);1H/t29-;/m0./s1
InChIKeyMUWCRSMWJWUDML-JMAPEOGHSA-N
XLogP5.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.16
LogP ≤ 55.38
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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Related Compounds

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 42626404
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
CID 42639316
2-cyclohexylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
CID 42639490
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
CID 42639963
2-(cyclohexylmethyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
CID 42639964
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 45271886
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride
CID 42639488
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-3-(isopropylsulfanyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 11352782
N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-2,3-dimethylbenzamide
CID 51941954
4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
CID 72813142
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-3-isobutyl-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 11340895
N-[1-(4-fluorophenyl)-1-hydroxy-3-(4-propan-2-ylphenyl)propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22261715

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride (CID 42639486) is 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 2-cyclohexyl-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)cc1C1CCCCC1.Cl.
What is the InChIKey of 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
The InChIKey is MUWCRSMWJWUDML-JMAPEOGHSA-N. The full InChI is InChI=1S/C30H36N2O4S.ClH/c1-37(35,36)32-30(34)27-17-16-26(20-28(27)24-8-4-2-5-9-24)23-14-12-22(13-15-23)18-19-31-21-29(33)25-10-6-3-7-11-25;/h3,6-7,10-17,20,24,29,31,33H,2,4-5,8-9,18-19,21H2,1H3,(H,32,34);1H/t29-;/m0./s1.
What are the key properties of 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride?
2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride has a molecular weight of 557.16 g/mol, XLogP of 5.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 42639486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).