N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide

C10H14FN3O4S — CID 107348955

IUPACN-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H14FN3O4S/c1-19(17,18)13-6-5-12-7-8-3-2-4-9(10(8)11)14(15)16/h2-4,12-13H,5-7H2,1H3
InChIKeyYSKHYINCHDLXEW-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.37
Rot. Bonds7

About N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide

N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide (PubChem CID 107348955) has the molecular formula C10H14FN3O4S and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
PubChem CID107348955
Molecular FormulaC10H14FN3O4S
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H14FN3O4S/c1-19(17,18)13-6-5-12-7-8-3-2-4-9(10(8)11)14(15)16/h2-4,12-13H,5-7H2,1H3
InChIKeyYSKHYINCHDLXEW-UHFFFAOYSA-N
XLogP0.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,3-difluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43658842
N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 107349186
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide (CID 107348955) is N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide?
The InChIKey is YSKHYINCHDLXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O4S/c1-19(17,18)13-6-5-12-7-8-3-2-4-9(10(8)11)14(15)16/h2-4,12-13H,5-7H2,1H3.
What are the key properties of N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide?
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide has a molecular weight of 291.30 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 107348955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).