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

C25H26N2O5S — CID 58159068

IUPAC2-[(4-aminophenyl)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(N)cc1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-2-6-22-21(15-23(32-22)20-10-5-8-16-7-3-4-9-19(16)20)24(25(28)29)27-33(30,31)18-13-11-17(26)12-14-18/h2-5,7-14,21-24,27H,1,6,15,26H2,(H,28,29)/t21-,22-,23?,24?/m0/s1
InChIKeyFSWCSOHGRIOXIO-WOLZVPSQSA-N
MW466.56 g/mol
LogP3.88
Rot. Bonds8

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

2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid (PubChem CID 58159068) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
PubChem CID58159068
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-[(4-aminophenyl)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(N)cc1)C(=O)O
InChIInChI=1S/C25H26N2O5S/c1-2-6-22-21(15-23(32-22)20-10-5-8-16-7-3-4-9-19(16)20)24(25(28)29)27-33(30,31)18-13-11-17(26)12-14-18/h2-5,7-14,21-24,27H,1,6,15,26H2,(H,28,29)/t21-,22-,23?,24?/m0/s1
InChIKeyFSWCSOHGRIOXIO-WOLZVPSQSA-N
XLogP3.88
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The IUPAC name of 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid (CID 58159068) is 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(4-aminophenyl)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(N)cc1)C(=O)O.
What is the InChIKey of 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
The InChIKey is FSWCSOHGRIOXIO-WOLZVPSQSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-2-6-22-21(15-23(32-22)20-10-5-8-16-7-3-4-9-19(16)20)24(25(28)29)27-33(30,31)18-13-11-17(26)12-14-18/h2-5,7-14,21-24,27H,1,6,15,26H2,(H,28,29)/t21-,22-,23?,24?/m0/s1.
What are the key properties of 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid?
2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid has a molecular weight of 466.56 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)sulfonylamino]-2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid is sourced from PubChem (CID 58159068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).