2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid

C26H29NO5S — CID 58159086

IUPAC2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid
SMILESCCC[C@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C26H29NO5S/c1-3-7-23-22(16-24(32-23)21-11-6-9-18-8-4-5-10-20(18)21)25(26(28)29)27-33(30,31)19-14-12-17(2)13-15-19/h4-6,8-15,22-25,27H,3,7,16H2,1-2H3,(H,28,29)/t22-,23+,24?,25?/m0/s1
InChIKeyXQKBUSYBVSYYEH-IQCRSTAESA-N
MW467.59 g/mol
LogP4.83
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid

2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid (PubChem CID 58159086) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid
PubChem CID58159086
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid
SMILESCCC[C@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C26H29NO5S/c1-3-7-23-22(16-24(32-23)21-11-6-9-18-8-4-5-10-20(18)21)25(26(28)29)27-33(30,31)19-14-12-17(2)13-15-19/h4-6,8-15,22-25,27H,3,7,16H2,1-2H3,(H,28,29)/t22-,23+,24?,25?/m0/s1
InChIKeyXQKBUSYBVSYYEH-IQCRSTAESA-N
XLogP4.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid (CID 58159086) is 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid is CCC[C@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid?
The InChIKey is XQKBUSYBVSYYEH-IQCRSTAESA-N. The full InChI is InChI=1S/C26H29NO5S/c1-3-7-23-22(16-24(32-23)21-11-6-9-18-8-4-5-10-20(18)21)25(26(28)29)27-33(30,31)19-14-12-17(2)13-15-19/h4-6,8-15,22-25,27H,3,7,16H2,1-2H3,(H,28,29)/t22-,23+,24?,25?/m0/s1.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid?
2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid has a molecular weight of 467.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid is sourced from PubChem (CID 58159086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).