4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide

C27H32N2O6S — CID 69102903

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
SMILESCCCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C27H32N2O6S/c1-3-16-35-26-18-22(11-14-24(26)27(31)29-36(2,32)33)20-9-12-23(13-10-20)34-17-15-28-19-25(30)21-7-5-4-6-8-21/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyAYUHTQLMLXXFEQ-VWLOTQADSA-N
MW512.63 g/mol
LogP3.53
Rot. Bonds13

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide (PubChem CID 69102903) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
PubChem CID69102903
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
SMILESCCCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C27H32N2O6S/c1-3-16-35-26-18-22(11-14-24(26)27(31)29-36(2,32)33)20-9-12-23(13-10-20)34-17-15-28-19-25(30)21-7-5-4-6-8-21/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyAYUHTQLMLXXFEQ-VWLOTQADSA-N
XLogP3.53
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide (CID 69102903) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide is CCCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide?
The InChIKey is AYUHTQLMLXXFEQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-3-16-35-26-18-22(11-14-24(26)27(31)29-36(2,32)33)20-9-12-23(13-10-20)34-17-15-28-19-25(30)21-7-5-4-6-8-21/h4-14,18,25,28,30H,3,15-17,19H2,1-2H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide has a molecular weight of 512.63 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide is sourced from PubChem (CID 69102903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).