3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid

C33H38N2O6S — CID 71194883

IUPAC3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C33H38N2O6S/c1-23(26-11-7-13-29(18-26)35(4)42(39,40)31-14-8-12-28(19-31)32(37)38)41-22-30(36)21-34-33(2,3)20-24-15-16-25-9-5-6-10-27(25)17-24/h5-19,23,30,34,36H,20-22H2,1-4H3,(H,37,38)/t23?,30-/m1/s1
InChIKeyCFXVFFAFAGKZHV-JSTCWRMYSA-N
MW590.74 g/mol
LogP5.41
Rot. Bonds13

About 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid

3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid (PubChem CID 71194883) has the molecular formula C33H38N2O6S and a molecular weight of 590.74 g/mol. Its IUPAC name is 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid
PubChem CID71194883
Molecular FormulaC33H38N2O6S
Molecular Weight590.74 g/mol
Exact Mass590.25
IUPAC Name3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid
SMILESCC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C33H38N2O6S/c1-23(26-11-7-13-29(18-26)35(4)42(39,40)31-14-8-12-28(19-31)32(37)38)41-22-30(36)21-34-33(2,3)20-24-15-16-25-9-5-6-10-27(25)17-24/h5-19,23,30,34,36H,20-22H2,1-4H3,(H,37,38)/t23?,30-/m1/s1
InChIKeyCFXVFFAFAGKZHV-JSTCWRMYSA-N
XLogP5.41
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid (CID 71194883) is 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid is CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid?
The InChIKey is CFXVFFAFAGKZHV-JSTCWRMYSA-N. The full InChI is InChI=1S/C33H38N2O6S/c1-23(26-11-7-13-29(18-26)35(4)42(39,40)31-14-8-12-28(19-31)32(37)38)41-22-30(36)21-34-33(2,3)20-24-15-16-25-9-5-6-10-27(25)17-24/h5-19,23,30,34,36H,20-22H2,1-4H3,(H,37,38)/t23?,30-/m1/s1.
What are the key properties of 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid?
3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid has a molecular weight of 590.74 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 71194883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).