2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide

C17H17N3O6S — CID 50894530

IUPAC2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
SMILESC=CCOc1cccc(N(CC(N)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O6S/c1-2-9-26-15-7-3-5-13(10-15)19(12-17(18)21)27(24,25)16-8-4-6-14(11-16)20(22)23/h2-8,10-11H,1,9,12H2,(H2,18,21)
InChIKeyTZXYYGVSBJJZSQ-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.84
Rot. Bonds9

About 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide

2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide (PubChem CID 50894530) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide.

Molecular Properties

Compound Name2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
PubChem CID50894530
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
SMILESC=CCOc1cccc(N(CC(N)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17N3O6S/c1-2-9-26-15-7-3-5-13(10-15)19(12-17(18)21)27(24,25)16-8-4-6-14(11-16)20(22)23/h2-8,10-11H,1,9,12H2,(H2,18,21)
InChIKeyTZXYYGVSBJJZSQ-UHFFFAOYSA-N
XLogP1.84
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.84
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)acetic acid
CID 50894463
2-(N-(4-fluorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide
CID 50894708
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
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-(N-(4-chlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetyl chloride
CID 50894360
4-fluoro-N-(2-hydrazinyl-2-oxoethyl)-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 50894740
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
propan-2-yl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894532
N-(3-bromophenyl)-N-(2-hydrazinyl-2-oxoethyl)-3-nitrobenzenesulfonamide
CID 50890842
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889987

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide?
The IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide (CID 50894530) is 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide.
What is the SMILES notation for 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide?
The canonical SMILES for 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide is C=CCOc1cccc(N(CC(N)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide?
The InChIKey is TZXYYGVSBJJZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-2-9-26-15-7-3-5-13(10-15)19(12-17(18)21)27(24,25)16-8-4-6-14(11-16)20(22)23/h2-8,10-11H,1,9,12H2,(H2,18,21).
What are the key properties of 2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide?
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetamide has a molecular weight of 391.41 g/mol, XLogP of 1.84, 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)acetamide is sourced from PubChem (CID 50894530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).