3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide

C10H11ClN2O6S — CID 82915272

IUPAC3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1c(OC/C=C/Cl)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C10H11ClN2O6S/c1-18-10-8(19-4-2-3-11)5-7(13(14)15)6-9(10)20(12,16)17/h2-3,5-6H,4H2,1H3,(H2,12,16,17)/b3-2+
InChIKeyFAFXODPMONLZAS-NSCUHMNNSA-N
MW322.73 g/mol
LogP1.38
Rot. Bonds6

About 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide

3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 82915272) has the molecular formula C10H11ClN2O6S and a molecular weight of 322.73 g/mol. Its IUPAC name is 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID82915272
Molecular FormulaC10H11ClN2O6S
Molecular Weight322.73 g/mol
Exact Mass322.00
IUPAC Name3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
SMILESCOc1c(OC/C=C/Cl)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C10H11ClN2O6S/c1-18-10-8(19-4-2-3-11)5-7(13(14)15)6-9(10)20(12,16)17/h2-3,5-6H,4H2,1H3,(H2,12,16,17)/b3-2+
InChIKeyFAFXODPMONLZAS-NSCUHMNNSA-N
XLogP1.38
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
CID 113369576
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759
2-(2-methoxy-5-nitro-3-sulfamoylphenoxy)acetamide
CID 82914684
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097
2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride
CID 82913449
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
CID 61481383
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
4-[(E)-3-chloroprop-2-enoxy]-2-methylbenzenesulfonamide
CID 82914363

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide (CID 82915272) is 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide is COc1c(OC/C=C/Cl)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is FAFXODPMONLZAS-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11ClN2O6S/c1-18-10-8(19-4-2-3-11)5-7(13(14)15)6-9(10)20(12,16)17/h2-3,5-6H,4H2,1H3,(H2,12,16,17)/b3-2+.
What are the key properties of 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide?
3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 322.73 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 82915272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).