methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate

C12H16N2O6S — CID 61073024

IUPACmethyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-9-5-4-6-10(14(16)17)12(9)21(18,19)13(2)8-7-11(15)20-3/h4-6H,7-8H2,1-3H3
InChIKeyXMORKIUMRUYGOL-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.09
Rot. Bonds6

About methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate

methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate (PubChem CID 61073024) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
PubChem CID61073024
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-9-5-4-6-10(14(16)17)12(9)21(18,19)13(2)8-7-11(15)20-3/h4-6H,7-8H2,1-3H3
InChIKeyXMORKIUMRUYGOL-UHFFFAOYSA-N
XLogP1.09
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.09
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

methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 94604815
methyl 2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 47062224
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 55903608
methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
CID 61008446
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
N-(1-aminopropan-2-yl)-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 119982875
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate (CID 61073024) is methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is XMORKIUMRUYGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-9-5-4-6-10(14(16)17)12(9)21(18,19)13(2)8-7-11(15)20-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate?
methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 316.34 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).