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

C26H27NO5S — CID 58159089

IUPAC2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
SMILESC=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C26H27NO5S/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/h3-6,8-15,22-25,27H,1,7,16H2,2H3,(H,28,29)/t22-,23-,24?,25?/m0/s1
InChIKeySUMSBVWAZRKZAX-HHLXFHKQSA-N
MW465.57 g/mol
LogP4.60
Rot. Bonds8

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

2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid (PubChem CID 58159089) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
PubChem CID58159089
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
SMILESC=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C26H27NO5S/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/h3-6,8-15,22-25,27H,1,7,16H2,2H3,(H,28,29)/t22-,23-,24?,25?/m0/s1
InChIKeySUMSBVWAZRKZAX-HHLXFHKQSA-N
XLogP4.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid (CID 58159089) is 2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid is C=CC[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-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The InChIKey is SUMSBVWAZRKZAX-HHLXFHKQSA-N. The full InChI is InChI=1S/C26H27NO5S/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/h3-6,8-15,22-25,27H,1,7,16H2,2H3,(H,28,29)/t22-,23-,24?,25?/m0/s1.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
2-[(4-methylphenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid has a molecular weight of 465.57 g/mol, XLogP of 4.60, 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-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid is sourced from PubChem (CID 58159089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).