[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate

C11H12N2O6S — CID 174859724

IUPAC[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
SMILESCN(OC(=O)C1CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S/c1-12(19-11(14)8-6-7-8)20(17,18)10-5-3-2-4-9(10)13(15)16/h2-5,8H,6-7H2,1H3
InChIKeyOIHNEJAEGFBGFG-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.08
Rot. Bonds5

About [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate

[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate (PubChem CID 174859724) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
PubChem CID174859724
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
SMILESCN(OC(=O)C1CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S/c1-12(19-11(14)8-6-7-8)20(17,18)10-5-3-2-4-9(10)13(15)16/h2-5,8H,6-7H2,1H3
InChIKeyOIHNEJAEGFBGFG-UHFFFAOYSA-N
XLogP1.08
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
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

N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
CID 143840755
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride
CID 89058737
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069

Frequently Asked Questions

What is the IUPAC name of [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate?
The IUPAC name of [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate (CID 174859724) is [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate.
What is the SMILES notation for [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate?
The canonical SMILES for [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate is CN(OC(=O)C1CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate?
The InChIKey is OIHNEJAEGFBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-12(19-11(14)8-6-7-8)20(17,18)10-5-3-2-4-9(10)13(15)16/h2-5,8H,6-7H2,1H3.
What are the key properties of [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate?
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate has a molecular weight of 300.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate is sourced from PubChem (CID 174859724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).