cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate

C12H14N2O6S — CID 65382101

IUPACcyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate
SMILESCc1c(C(=O)OC2CCC2)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H14N2O6S/c1-7-10(12(15)20-9-3-2-4-9)5-8(14(16)17)6-11(7)21(13,18)19/h5-6,9H,2-4H2,1H3,(H2,13,18,19)
InChIKeyCLVGFUFEAVDLEU-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.26
Rot. Bonds4

About cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate

cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate (PubChem CID 65382101) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate.

Molecular Properties

Compound Namecyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate
PubChem CID65382101
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namecyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate
SMILESCc1c(C(=O)OC2CCC2)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H14N2O6S/c1-7-10(12(15)20-9-3-2-4-9)5-8(14(16)17)6-11(7)21(13,18)19/h5-6,9H,2-4H2,1H3,(H2,13,18,19)
InChIKeyCLVGFUFEAVDLEU-UHFFFAOYSA-N
XLogP1.26
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.26
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

cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
CID 65373364
2-methylpropyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65381054
oxetan-3-yl 2-chloro-5-nitro-3-sulfamoylbenzoate
CID 102608671
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
CID 65373170
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
cycloheptyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79819218
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381640
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
2-chloro-5-nitro-N-propan-2-yl-3-sulfamoylbenzamide
CID 65373812
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
N-cyclopropyl-2-fluoro-5-nitro-3-sulfamoylbenzamide
CID 65374989

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
The IUPAC name of cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate (CID 65382101) is cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate.
What is the SMILES notation for cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
The canonical SMILES for cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate is Cc1c(C(=O)OC2CCC2)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
The InChIKey is CLVGFUFEAVDLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7-10(12(15)20-9-3-2-4-9)5-8(14(16)17)6-11(7)21(13,18)19/h5-6,9H,2-4H2,1H3,(H2,13,18,19).
What are the key properties of cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate?
cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate has a molecular weight of 314.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate is sourced from PubChem (CID 65382101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).