5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide

C12H15BrN2O5S — CID 103835900

IUPAC5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCC1CO
InChIInChI=1S/C12H15BrN2O5S/c13-9-4-5-11(15(17)18)12(6-9)21(19,20)14-10-3-1-2-8(10)7-16/h4-6,8,10,14,16H,1-3,7H2
InChIKeyFVBIZPMCDMTVOD-UHFFFAOYSA-N
MW379.23 g/mol
LogP1.80
Rot. Bonds5

About 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide

5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide (PubChem CID 103835900) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
PubChem CID103835900
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCC1CO
InChIInChI=1S/C12H15BrN2O5S/c13-9-4-5-11(15(17)18)12(6-9)21(19,20)14-10-3-1-2-8(10)7-16/h4-6,8,10,14,16H,1-3,7H2
InChIKeyFVBIZPMCDMTVOD-UHFFFAOYSA-N
XLogP1.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 51.80
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

4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 106364589
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 103835995
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836039
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
5-bromo-2-nitro-N-(oxan-3-yl)benzenesulfonamide
CID 63363283
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
5-bromo-2-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide (CID 103835900) is 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)NC1CCCC1CO.
What is the InChIKey of 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
The InChIKey is FVBIZPMCDMTVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c13-9-4-5-11(15(17)18)12(6-9)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 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide?
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide has a molecular weight of 379.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 103835900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).