N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide

C12H16N2O5S — CID 43213246

IUPACN-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(C1CCCC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-13(9-4-2-3-5-9)20(18,19)10-6-7-12(15)11(8-10)14(16)17/h6-9,15H,2-5H2,1H3
InChIKeyQTUNIOCGQNILBA-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.86
Rot. Bonds4

About N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide

N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 43213246) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
PubChem CID43213246
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(C1CCCC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-13(9-4-2-3-5-9)20(18,19)10-6-7-12(15)11(8-10)14(16)17/h6-9,15H,2-5H2,1H3
InChIKeyQTUNIOCGQNILBA-UHFFFAOYSA-N
XLogP1.86
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.86
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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Related Compounds

N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 62855121
N-cyclopentyl-3-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 82847526
4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
CID 66184709
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
4-chloro-N-methyl-N-(1-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 11371456
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
4-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 26965519
4-hydroxy-N-(2-methylcyclopentyl)-3-nitrobenzenesulfonamide
CID 63279541
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide (CID 43213246) is N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide is CN(C1CCCC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is QTUNIOCGQNILBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-13(9-4-2-3-5-9)20(18,19)10-6-7-12(15)11(8-10)14(16)17/h6-9,15H,2-5H2,1H3.
What are the key properties of N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43213246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).