3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid

C11H13FN2O6S — CID 115596412

IUPAC3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O6S/c1-7(11(15)16)6-13(2)21(19,20)9-5-3-4-8(12)10(9)14(17)18/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyHHRBVCQHMBBJEK-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.08
Rot. Bonds6

About 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid

3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 115596412) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID115596412
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O6S/c1-7(11(15)16)6-13(2)21(19,20)9-5-3-4-8(12)10(9)14(17)18/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyHHRBVCQHMBBJEK-UHFFFAOYSA-N
XLogP1.08
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
N-(2-chloropropyl)-2-fluoro-N-methylbenzenesulfonamide
CID 63397262
3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55008419
(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935102
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 115596412) is 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid is CC(CN(C)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is HHRBVCQHMBBJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-7(11(15)16)6-13(2)21(19,20)9-5-3-4-8(12)10(9)14(17)18/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).