N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide

C11H14FN3O4S — CID 62664263

IUPACN-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCCNC2CC2)c1
InChIInChI=1S/C11H14FN3O4S/c12-10-4-3-9(15(16)17)7-11(10)20(18,19)14-6-5-13-8-1-2-8/h3-4,7-8,13-14H,1-2,5-6H2
InChIKeyMFMHKXAGANDMHG-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.76
Rot. Bonds7

About N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide

N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide (PubChem CID 62664263) has the molecular formula C11H14FN3O4S and a molecular weight of 303.31 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
PubChem CID62664263
Molecular FormulaC11H14FN3O4S
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC NameN-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCCNC2CC2)c1
InChIInChI=1S/C11H14FN3O4S/c12-10-4-3-9(15(16)17)7-11(10)20(18,19)14-6-5-13-8-1-2-8/h3-4,7-8,13-14H,1-2,5-6H2
InChIKeyMFMHKXAGANDMHG-UHFFFAOYSA-N
XLogP0.76
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.76
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-(cyclopropylamino)ethyl]-2-fluoro-4-nitrobenzenesulfonamide
CID 62664624
2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
2-fluoro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540772
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671
N-[3-(cyclopropylamino)propyl]-4-nitrobenzenesulfonamide
CID 43598615
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide (CID 62664263) is N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(F)c(S(=O)(=O)NCCNC2CC2)c1.
What is the InChIKey of N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide?
The InChIKey is MFMHKXAGANDMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O4S/c12-10-4-3-9(15(16)17)7-11(10)20(18,19)14-6-5-13-8-1-2-8/h3-4,7-8,13-14H,1-2,5-6H2.
What are the key properties of N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide?
N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide has a molecular weight of 303.31 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)ethyl]-2-fluoro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62664263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).