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

C25H24N2O7S — CID 58159065

IUPAC2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
SMILESC=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C25H24N2O7S/c1-2-6-22-21(15-23(34-22)20-10-5-8-16-7-3-4-9-19(16)20)24(25(28)29)26-35(32,33)18-13-11-17(12-14-18)27(30)31/h2-5,7-14,21-24,26H,1,6,15H2,(H,28,29)/t21-,22-,23?,24?/m0/s1
InChIKeyGSJBIVKDTKILPE-WOLZVPSQSA-N
MW496.54 g/mol
LogP4.20
Rot. Bonds9

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

2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 58159065) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
PubChem CID58159065
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
SMILESC=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C25H24N2O7S/c1-2-6-22-21(15-23(34-22)20-10-5-8-16-7-3-4-9-19(16)20)24(25(28)29)26-35(32,33)18-13-11-17(12-14-18)27(30)31/h2-5,7-14,21-24,26H,1,6,15H2,(H,28,29)/t21-,22-,23?,24?/m0/s1
InChIKeyGSJBIVKDTKILPE-WOLZVPSQSA-N
XLogP4.20
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-aminophenyl)sulfonylamino]-2-[(2S,5R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
CID 90147979
(2S)-2-[[4-(methoxymethyl)phenyl]sulfonylamino]-2-[(2S,5R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]acetic acid
CID 90147974
(2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(2S,5R)-5-naphthalen-2-yl-2-prop-2-enyloxolan-3-yl]acetic acid
CID 90147973
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 68507894
2-(benzenesulfonamido)-2-cyclohexylacetic acid
CID 61015306
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7302026
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
CID 134837048

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid (CID 58159065) is 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid is C=CC[C@@H]1OC(c2cccc3ccccc23)C[C@@H]1C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is GSJBIVKDTKILPE-WOLZVPSQSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-2-6-22-21(15-23(34-22)20-10-5-8-16-7-3-4-9-19(16)20)24(25(28)29)26-35(32,33)18-13-11-17(12-14-18)27(30)31/h2-5,7-14,21-24,26H,1,6,15H2,(H,28,29)/t21-,22-,23?,24?/m0/s1.
What are the key properties of 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid?
2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 496.54 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-5-naphthalen-1-yl-2-prop-2-enyloxolan-3-yl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 58159065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).