methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate

C15H14N2O6S — CID 52700388

IUPACmethyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O6S/c1-10-6-5-7-11(15(18)23-2)14(10)16-24(21,22)13-9-4-3-8-12(13)17(19)20/h3-9,16H,1-2H3
InChIKeyUZSGUTUFGQKYOK-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate

methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate (PubChem CID 52700388) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
PubChem CID52700388
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Namemethyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O6S/c1-10-6-5-7-11(15(18)23-2)14(10)16-24(21,22)13-9-4-3-8-12(13)17(19)20/h3-9,16H,1-2H3
InChIKeyUZSGUTUFGQKYOK-UHFFFAOYSA-N
XLogP2.49
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.49
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

N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
methyl 5-methoxy-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 47077076
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
2-hydroxy-3-methyl-N'-(2-nitrophenyl)sulfonylbenzohydrazide
CID 1009772
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 819659
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
CID 22303709
2-hydroxy-N,N,3-trimethyl-5-[(2-nitrophenyl)sulfonylamino]benzamide
CID 22095828

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate (CID 52700388) is methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate is COC(=O)c1cccc(C)c1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is UZSGUTUFGQKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-10-6-5-7-11(15(18)23-2)14(10)16-24(21,22)13-9-4-3-8-12(13)17(19)20/h3-9,16H,1-2H3.
What are the key properties of methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate?
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 350.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 52700388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).