2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide

C12H17ClN2O5S — CID 106290345

IUPAC2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O5S/c1-3-6-12(2,16)8-14-21(19,20)11-7-9(15(17)18)4-5-10(11)13/h4-5,7,14,16H,3,6,8H2,1-2H3
InChIKeyKXGZIXJUBZVGIZ-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.08
Rot. Bonds7

About 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide

2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide (PubChem CID 106290345) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
PubChem CID106290345
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O5S/c1-3-6-12(2,16)8-14-21(19,20)11-7-9(15(17)18)4-5-10(11)13/h4-5,7,14,16H,3,6,8H2,1-2H3
InChIKeyKXGZIXJUBZVGIZ-UHFFFAOYSA-N
XLogP2.08
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.08
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

N-(2-hydroxy-2-methylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65112954
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047
1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
CID 106290754
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
4-amino-2-chloro-N-(2-hydroxy-2-methylpentyl)benzenesulfonamide
CID 106289599
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide (CID 106290345) is 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide is CCCC(C)(O)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide?
The InChIKey is KXGZIXJUBZVGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-3-6-12(2,16)8-14-21(19,20)11-7-9(15(17)18)4-5-10(11)13/h4-5,7,14,16H,3,6,8H2,1-2H3.
What are the key properties of 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide has a molecular weight of 336.80 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 106290345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).