methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate

C11H13FN2O6S — CID 115589541

IUPACmethyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O6S/c1-13(7-6-10(15)20-2)21(18,19)9-5-3-4-8(12)11(9)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyMIHDNPXOBVLBDW-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.92
Rot. Bonds6

About methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate

methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate (PubChem CID 115589541) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
PubChem CID115589541
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Namemethyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O6S/c1-13(7-6-10(15)20-2)21(18,19)9-5-3-4-8(12)11(9)14(16)17/h3-5H,6-7H2,1-2H3
InChIKeyMIHDNPXOBVLBDW-UHFFFAOYSA-N
XLogP0.92
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.92
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-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
methyl 3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 61073024
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993134
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate (CID 115589541) is methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate?
The InChIKey is MIHDNPXOBVLBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-13(7-6-10(15)20-2)21(18,19)9-5-3-4-8(12)11(9)14(16)17/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate?
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate has a molecular weight of 320.30 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 115589541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).