cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate

C12H14N2O6S — CID 65381431

IUPACcyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
SMILESCc1c([N+](=O)[O-])cc(C(=O)OCC2CC2)cc1S(N)(=O)=O
InChIInChI=1S/C12H14N2O6S/c1-7-10(14(16)17)4-9(5-11(7)21(13,18)19)12(15)20-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H2,13,18,19)
InChIKeyOSLYJFNQFKXYLV-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.12
Rot. Bonds5

About cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate

cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate (PubChem CID 65381431) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
PubChem CID65381431
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namecyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
SMILESCc1c([N+](=O)[O-])cc(C(=O)OCC2CC2)cc1S(N)(=O)=O
InChIInChI=1S/C12H14N2O6S/c1-7-10(14(16)17)4-9(5-11(7)21(13,18)19)12(15)20-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H2,13,18,19)
InChIKeyOSLYJFNQFKXYLV-UHFFFAOYSA-N
XLogP1.12
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.12
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

cyclopropylmethyl 4-chloro-3-chlorosulfonyl-5-nitrobenzoate
CID 65396942
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
CID 65388451
cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037
cyclopropylmethyl 4-(dimethylamino)-3-sulfamoylbenzoate
CID 65379621
cyclopropylmethyl 3-chloro-4-nitrobenzoate
CID 82786874
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
2-methylpropyl 4-fluoro-3-nitro-5-sulfamoylbenzoate
CID 65382478
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
oxan-4-ylmethyl 5-methyl-4-sulfamoylfuran-2-carboxylate
CID 65380892
cyclopropylmethyl 3-amino-5-methylsulfonylbenzoate
CID 55009583
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate?
The IUPAC name of cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate (CID 65381431) is cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate.
What is the SMILES notation for cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate?
The canonical SMILES for cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate is Cc1c([N+](=O)[O-])cc(C(=O)OCC2CC2)cc1S(N)(=O)=O.
What is the InChIKey of cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate?
The InChIKey is OSLYJFNQFKXYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7-10(14(16)17)4-9(5-11(7)21(13,18)19)12(15)20-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H2,13,18,19).
What are the key properties of cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate?
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate has a molecular weight of 314.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate is sourced from PubChem (CID 65381431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).