2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid

C17H16N2O7S — CID 50894463

IUPAC2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
SMILESC=CCOc1cccc(N(CC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O7S/c1-2-9-26-15-7-3-5-13(10-15)18(12-17(20)21)27(24,25)16-8-4-6-14(11-16)19(22)23/h2-8,10-11H,1,9,12H2,(H,20,21)
InChIKeyHQDLULJFBZZFQY-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.44
Rot. Bonds9

About 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid

2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid (PubChem CID 50894463) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
PubChem CID50894463
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
SMILESC=CCOc1cccc(N(CC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16N2O7S/c1-2-9-26-15-7-3-5-13(10-15)18(12-17(20)21)27(24,25)16-8-4-6-14(11-16)19(22)23/h2-8,10-11H,1,9,12H2,(H,20,21)
InChIKeyHQDLULJFBZZFQY-UHFFFAOYSA-N
XLogP2.44
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894530
2-[N-(benzenesulfonyl)-3-prop-2-enoxyanilino]acetic acid
CID 50894797
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997
N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
2-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
CID 50894360
2-(N-(4-fluorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894708
3-(N-(4-bromophenyl)sulfonyl-3-prop-2-enoxyanilino)propanoic acid
CID 50894770
4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 50894740
2-(3-ethoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100535124

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid?
The IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid (CID 50894463) is 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid?
The canonical SMILES for 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid is C=CCOc1cccc(N(CC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid?
The InChIKey is HQDLULJFBZZFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-2-9-26-15-7-3-5-13(10-15)18(12-17(20)21)27(24,25)16-8-4-6-14(11-16)19(22)23/h2-8,10-11H,1,9,12H2,(H,20,21).
What are the key properties of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid?
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid has a molecular weight of 392.39 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid is sourced from PubChem (CID 50894463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).