2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide

C11H13ClN2O5S — CID 106439097

IUPAC2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
SMILESCC(=CCl)COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H13ClN2O5S/c1-7(5-12)6-19-11-8(2)3-9(14(15)16)4-10(11)20(13,17)18/h3-5H,6H2,1-2H3,(H2,13,17,18)
InChIKeyNZESHPSDMAQMJZ-UHFFFAOYSA-N
MW320.75 g/mol
LogP2.07
Rot. Bonds5

About 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide

2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 106439097) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
PubChem CID106439097
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
SMILESCC(=CCl)COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C11H13ClN2O5S/c1-7(5-12)6-19-11-8(2)3-9(14(15)16)4-10(11)20(13,17)18/h3-5H,6H2,1-2H3,(H2,13,17,18)
InChIKeyNZESHPSDMAQMJZ-UHFFFAOYSA-N
XLogP2.07
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
2-(3-chloro-2-methylprop-2-enoxy)-3,5-dimethylbenzenesulfonamide
CID 106439089
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
CID 113369576
2-(3-chloro-2-methylprop-2-enoxy)-3,5-difluorobenzenesulfonamide
CID 106439092
2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrobenzenesulfonyl chloride
CID 106437227
2-[(Z)-2,3-dichloroprop-2-enoxy]-3,5-dimethylbenzenesulfonamide
CID 82915155
3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide
CID 107896275
4-[(Z)-2,3-dichloroprop-2-enoxy]-2,3,5-trimethylbenzenesulfonamide
CID 82911867
3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
CID 82915272
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285
2-(2-methoxy-5-nitro-3-sulfamoylphenoxy)acetamide
CID 82914684

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide (CID 106439097) is 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide is CC(=CCl)COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is NZESHPSDMAQMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-7(5-12)6-19-11-8(2)3-9(14(15)16)4-10(11)20(13,17)18/h3-5H,6H2,1-2H3,(H2,13,17,18).
What are the key properties of 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide?
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 320.75 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 106439097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).