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

C27H33ClN2O5S — CID 42639132

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C27H32N2O5S.ClH/c1-19(2)34-26-17-23(13-14-24(26)27(31)29-35(3,32)33)21-11-9-20(10-12-21)15-16-28-18-25(30)22-7-5-4-6-8-22;/h4-14,17,19,25,28,30H,15-16,18H2,1-3H3,(H,29,31);1H/t25-;/m0./s1
InChIKeyHKXUTOXQIDBDAL-UQIIZPHYSA-N
MW533.09 g/mol
LogP4.12
Rot. Bonds11

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

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride (PubChem CID 42639132) has the molecular formula C27H33ClN2O5S and a molecular weight of 533.09 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride
PubChem CID42639132
Molecular FormulaC27H33ClN2O5S
Molecular Weight533.09 g/mol
Exact Mass532.18
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C27H32N2O5S.ClH/c1-19(2)34-26-17-23(13-14-24(26)27(31)29-35(3,32)33)21-11-9-20(10-12-21)15-16-28-18-25(30)22-7-5-4-6-8-22;/h4-14,17,19,25,28,30H,15-16,18H2,1-3H3,(H,29,31);1H/t25-;/m0./s1
InChIKeyHKXUTOXQIDBDAL-UQIIZPHYSA-N
XLogP4.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.09
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride (CID 42639132) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1cc(-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-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is HKXUTOXQIDBDAL-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H32N2O5S.ClH/c1-19(2)34-26-17-23(13-14-24(26)27(31)29-35(3,32)33)21-11-9-20(10-12-21)15-16-28-18-25(30)22-7-5-4-6-8-22;/h4-14,17,19,25,28,30H,15-16,18H2,1-3H3,(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-propan-2-yloxybenzamide;hydrochloride?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 533.09 g/mol, XLogP of 4.12, 11 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-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 42639132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).