5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride

C12H15ClN2O5S — CID 65370833

IUPAC5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])cc(C(=O)NC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClN2O5S/c1-7-9(15(17)18)5-8(6-10(7)21(13,19)20)11(16)14-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyHVJOWASOAQLQHJ-UHFFFAOYSA-N
MW334.78 g/mol
LogP2.36
Rot. Bonds3

About 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride

5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 65370833) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID65370833
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])cc(C(=O)NC(C)(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15ClN2O5S/c1-7-9(15(17)18)5-8(6-10(7)21(13,19)20)11(16)14-12(2,3)4/h5-6H,1-4H3,(H,14,16)
InChIKeyHVJOWASOAQLQHJ-UHFFFAOYSA-N
XLogP2.36
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.36
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

5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969230
N-tert-butyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 60656146
N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
CID 65388451
ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250398
5-(tert-butylcarbamoyl)-2-methylfuran-3-sulfonyl chloride
CID 65372173
2-chloro-5-(cyclobutylcarbamoyl)-3-nitrobenzenesulfonyl chloride
CID 65398164
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
CID 163601250
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride (CID 65370833) is 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride is Cc1c([N+](=O)[O-])cc(C(=O)NC(C)(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is HVJOWASOAQLQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-7-9(15(17)18)5-8(6-10(7)21(13,19)20)11(16)14-12(2,3)4/h5-6H,1-4H3,(H,14,16).
What are the key properties of 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride?
5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 334.78 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 65370833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).