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

C13H18N2O5S — CID 103835995

IUPACN-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCC1CO
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-11(15(17)18)7-13(9)21(19,20)14-12-4-2-3-10(12)8-16/h5-7,10,12,14,16H,2-4,8H2,1H3
InChIKeyJLQWGEZGDOSGFX-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.34
Rot. Bonds5

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

N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 103835995) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID103835995
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCC1CO
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-11(15(17)18)7-13(9)21(19,20)14-12-4-2-3-10(12)8-16/h5-7,10,12,14,16H,2-4,8H2,1H3
InChIKeyJLQWGEZGDOSGFX-UHFFFAOYSA-N
XLogP1.34
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.34
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

2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
CID 7798978
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
5-chloro-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 103815189
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzamide
CID 103751423
4-fluoro-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 106364589
4-amino-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 106358885
2-methyl-N-(3-methylcyclopentyl)-5-nitrobenzenesulfonamide
CID 114545232
N-[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]-2-methyl-4-nitrobenzenesulfonamide
CID 97003937
5-amino-2-chloro-N-[2-(hydroxymethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106358815
N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119986216

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide (CID 103835995) is N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCCC1CO.
What is the InChIKey of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is JLQWGEZGDOSGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-5-6-11(15(17)18)7-13(9)21(19,20)14-12-4-2-3-10(12)8-16/h5-7,10,12,14,16H,2-4,8H2,1H3.
What are the key properties of N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 103835995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).