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

C27H33ClN2O4S2 — CID 42639488

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride
SMILESCCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C27H32N2O4S2.ClH/c1-3-17-34-26-18-23(13-14-24(26)27(31)29-35(2,32)33)21-11-9-20(10-12-21)15-16-28-19-25(30)22-7-5-4-6-8-22;/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31);1H/t25-;/m0./s1
InChIKeyYTFUWGQHTMHDEV-UQIIZPHYSA-N
MW549.16 g/mol
LogP4.83
Rot. Bonds12

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

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride (PubChem CID 42639488) has the molecular formula C27H33ClN2O4S2 and a molecular weight of 549.16 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride
PubChem CID42639488
Molecular FormulaC27H33ClN2O4S2
Molecular Weight549.16 g/mol
Exact Mass548.16
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride
SMILESCCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C27H32N2O4S2.ClH/c1-3-17-34-26-18-23(13-14-24(26)27(31)29-35(2,32)33)21-11-9-20(10-12-21)15-16-28-19-25(30)22-7-5-4-6-8-22;/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31);1H/t25-;/m0./s1
InChIKeyYTFUWGQHTMHDEV-UQIIZPHYSA-N
XLogP4.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.16
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-(isopropylthio)biphenyl-4-carboxylic acid
CID 11453340
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-cyclohexyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
CID 42639486
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]-2-propan-2-ylsulfonylbenzoic acid
CID 24823627
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-3-(isopropylsulfanyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 11352782
9-hydroxy-N-methyl-10,10-dioxo-9H-thioxanthene-3-carboxamide
CID 44461309
4-ethylsulfonyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51098754

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride (CID 42639488) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride is CCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride?
The InChIKey is YTFUWGQHTMHDEV-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H32N2O4S2.ClH/c1-3-17-34-26-18-23(13-14-24(26)27(31)29-35(2,32)33)21-11-9-20(10-12-21)15-16-28-19-25(30)22-7-5-4-6-8-22;/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31);1H/t25-;/m0./s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride has a molecular weight of 549.16 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride is sourced from PubChem (CID 42639488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).