4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide

C12H15FN2O5S — CID 106364589

IUPAC4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NC1CCCC1CO
InChIInChI=1S/C12H15FN2O5S/c13-9-4-5-12(11(6-9)15(17)18)21(19,20)14-10-3-1-2-8(10)7-16/h4-6,8,10,14,16H,1-3,7H2
InChIKeyVTPJLKGUHDSGNZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.17
Rot. Bonds5

About 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide

4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide (PubChem CID 106364589) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
PubChem CID106364589
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NC1CCCC1CO
InChIInChI=1S/C12H15FN2O5S/c13-9-4-5-12(11(6-9)15(17)18)21(19,20)14-10-3-1-2-8(10)7-16/h4-6,8,10,14,16H,1-3,7H2
InChIKeyVTPJLKGUHDSGNZ-UHFFFAOYSA-N
XLogP1.17
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
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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Related Compounds

5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
N-(2-aminocyclopropyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43596896
2-chloro-5-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103815165
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 103835995
2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836039
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103858682
N-[2-(aminomethyl)cyclopentyl]-2,4-difluorobenzenesulfonamide
CID 62955173
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
4-fluoro-2-nitro-N-piperidin-3-ylbenzenesulfonamide
CID 63321601
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2-bromo-4-fluorobenzenesulfonamide
CID 124513957
N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43597679

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide (CID 106364589) is 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)NC1CCCC1CO.
What is the InChIKey of 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
The InChIKey is VTPJLKGUHDSGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c13-9-4-5-12(11(6-9)15(17)18)21(19,20)14-10-3-1-2-8(10)7-16/h4-6,8,10,14,16H,1-3,7H2.
What are the key properties of 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide has a molecular weight of 318.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 106364589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).