N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide

C11H13FN2O4S — CID 82854586

IUPACN-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CC2)cc1F
InChIInChI=1S/C11H13FN2O4S/c12-10-7-9(3-4-11(10)14(15)16)19(17,18)13-6-5-8-1-2-8/h3-4,7-8,13H,1-2,5-6H2
InChIKeyFELZJCYVIMEAHH-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.81
Rot. Bonds6

About N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide

N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82854586) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82854586
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC NameN-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CC2)cc1F
InChIInChI=1S/C11H13FN2O4S/c12-10-7-9(3-4-11(10)14(15)16)19(17,18)13-6-5-8-1-2-8/h3-4,7-8,13H,1-2,5-6H2
InChIKeyFELZJCYVIMEAHH-UHFFFAOYSA-N
XLogP1.81
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
N-[2-(4-bromocyclohexyl)ethyl]-2-nitrobenzenesulfonamide
CID 171743231
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide
CID 107417852
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 99586238
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
4-amino-N-(2-cyclohexylethyl)-3-fluorobenzenesulfonamide
CID 82843865

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide (CID 82854586) is N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CC2)cc1F.
What is the InChIKey of N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is FELZJCYVIMEAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c12-10-7-9(3-4-11(10)14(15)16)19(17,18)13-6-5-8-1-2-8/h3-4,7-8,13H,1-2,5-6H2.
What are the key properties of N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide?
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 288.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82854586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).