4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide

C12H17ClN2O5S — CID 106170126

IUPAC4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O5S/c1-3-12(2,6-7-16)14-21(19,20)9-4-5-10(13)11(8-9)15(17)18/h4-5,8,14,16H,3,6-7H2,1-2H3
InChIKeyKNKRYFRNVJMGAC-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.08
Rot. Bonds7

About 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide

4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 106170126) has the molecular formula C12H17ClN2O5S and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
PubChem CID106170126
Molecular FormulaC12H17ClN2O5S
Molecular Weight336.80 g/mol
Exact Mass336.05
IUPAC Name4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O5S/c1-3-12(2,6-7-16)14-21(19,20)9-4-5-10(13)11(8-9)15(17)18/h4-5,8,14,16H,3,6-7H2,1-2H3
InChIKeyKNKRYFRNVJMGAC-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

4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106169656
3,4-dichloro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169954
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609
4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 114941710
N-(1-hydroxy-3-methylpentan-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 106169794
4-hydrazinyl-N-(3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106330104
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
3-bromo-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169573
2-chloro-N-(1-hydroxy-2-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 64557047

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide (CID 106170126) is 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide is CCC(C)(CCO)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is KNKRYFRNVJMGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O5S/c1-3-12(2,6-7-16)14-21(19,20)9-4-5-10(13)11(8-9)15(17)18/h4-5,8,14,16H,3,6-7H2,1-2H3.
What are the key properties of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-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 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106170126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).