3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide

C12H14BrFN2O4S — CID 114545203

IUPAC3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Br)c2F)C1
InChIInChI=1S/C12H14BrFN2O4S/c1-7-2-3-8(4-7)15-21(19,20)11-6-9(16(17)18)5-10(13)12(11)14/h5-8,15H,2-4H2,1H3
InChIKeyIZQQMSIOFCFQHA-UHFFFAOYSA-N
MW381.22 g/mol
LogP2.96
Rot. Bonds4

About 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide

3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide (PubChem CID 114545203) has the molecular formula C12H14BrFN2O4S and a molecular weight of 381.22 g/mol. Its IUPAC name is 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
PubChem CID114545203
Molecular FormulaC12H14BrFN2O4S
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC Name3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Br)c2F)C1
InChIInChI=1S/C12H14BrFN2O4S/c1-7-2-3-8(4-7)15-21(19,20)11-6-9(16(17)18)5-10(13)12(11)14/h5-8,15H,2-4H2,1H3
InChIKeyIZQQMSIOFCFQHA-UHFFFAOYSA-N
XLogP2.96
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide (CID 114545203) is 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide is CC1CCC(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Br)c2F)C1.
What is the InChIKey of 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
The InChIKey is IZQQMSIOFCFQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O4S/c1-7-2-3-8(4-7)15-21(19,20)11-6-9(16(17)18)5-10(13)12(11)14/h5-8,15H,2-4H2,1H3.
What are the key properties of 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide?
3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide has a molecular weight of 381.22 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114545203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).