3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide

C12H15FN2O5S — CID 115693926

IUPAC3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
SMILESCOC1CCCC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5S/c1-20-10-6-3-5-9(10)14-21(18,19)11-7-2-4-8(13)12(11)15(16)17/h2,4,7,9-10,14H,3,5-6H2,1H3
InChIKeyWBAHRCPSBNXGMF-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.58
Rot. Bonds5

About 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide

3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide (PubChem CID 115693926) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
PubChem CID115693926
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
SMILESCOC1CCCC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5S/c1-20-10-6-3-5-9(10)14-21(18,19)11-7-2-4-8(13)12(11)15(16)17/h2,4,7,9-10,14H,3,5-6H2,1H3
InChIKeyWBAHRCPSBNXGMF-UHFFFAOYSA-N
XLogP1.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide (CID 115693926) is 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide is COC1CCCC1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide?
The InChIKey is WBAHRCPSBNXGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-20-10-6-3-5-9(10)14-21(18,19)11-7-2-4-8(13)12(11)15(16)17/h2,4,7,9-10,14H,3,5-6H2,1H3.
What are the key properties of 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide?
3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide has a molecular weight of 318.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115693926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).