N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide

C12H18FN3O4S — CID 107349186

IUPACN-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(CNCc1cccc([N+](=O)[O-])c1F)NS(C)(=O)=O
InChIInChI=1S/C12H18FN3O4S/c1-12(2,15-21(3,19)20)8-14-7-9-5-4-6-10(11(9)13)16(17)18/h4-6,14-15H,7-8H2,1-3H3
InChIKeyHZDDVMRCTYARSR-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.15
Rot. Bonds7

About N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide

N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide (PubChem CID 107349186) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
PubChem CID107349186
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC NameN-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
SMILESCC(C)(CNCc1cccc([N+](=O)[O-])c1F)NS(C)(=O)=O
InChIInChI=1S/C12H18FN3O4S/c1-12(2,15-21(3,19)20)8-14-7-9-5-4-6-10(11(9)13)16(17)18/h4-6,14-15H,7-8H2,1-3H3
InChIKeyHZDDVMRCTYARSR-UHFFFAOYSA-N
XLogP1.15
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699
N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
CID 63858648
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277
N-[2-methyl-1-[(5-nitrofuran-2-yl)methylamino]propan-2-yl]methanesulfonamide
CID 63864439
2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
CID 177164518
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide?
The IUPAC name of N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide (CID 107349186) is N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide is CC(C)(CNCc1cccc([N+](=O)[O-])c1F)NS(C)(=O)=O.
What is the InChIKey of N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide?
The InChIKey is HZDDVMRCTYARSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-12(2,15-21(3,19)20)8-14-7-9-5-4-6-10(11(9)13)16(17)18/h4-6,14-15H,7-8H2,1-3H3.
What are the key properties of N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide?
N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide is sourced from PubChem (CID 107349186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).