N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide

C11H13FN2O4S — CID 112674555

IUPACN-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC1(C)CC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4S/c1-11(2)6-9(11)13-19(17,18)8-5-3-4-7(12)10(8)14(15)16/h3-5,9,13H,6H2,1-2H3
InChIKeyRQCKSTZTVHEETC-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.81
Rot. Bonds4

About N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide

N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 112674555) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID112674555
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC NameN-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
SMILESCC1(C)CC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4S/c1-11(2)6-9(11)13-19(17,18)8-5-3-4-7(12)10(8)14(15)16/h3-5,9,13H,6H2,1-2H3
InChIKeyRQCKSTZTVHEETC-UHFFFAOYSA-N
XLogP1.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
CID 115993737
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441960
3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
CID 115693926
3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
CID 103697966
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 124727155
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307
4-amino-N-(2,2-dimethylcyclopropyl)-2-nitrobenzenesulfonamide
CID 62156942

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide (CID 112674555) is N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide is CC1(C)CC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is RQCKSTZTVHEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-11(2)6-9(11)13-19(17,18)8-5-3-4-7(12)10(8)14(15)16/h3-5,9,13H,6H2,1-2H3.
What are the key properties of N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide?
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 288.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112674555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).