4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide

C13H21IN2O2S — CID 178130222

IUPAC4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide
SMILESCCC(CC(C)(C)I)c1ccc(S(=O)(=O)NN)cc1
InChIInChI=1S/C13H21IN2O2S/c1-4-10(9-13(2,3)14)11-5-7-12(8-6-11)19(17,18)16-15/h5-8,10,16H,4,9,15H2,1-3H3
InChIKeyWRWPFHIAKWWYLC-UHFFFAOYSA-N
MW396.29 g/mol
LogP2.94
Rot. Bonds6

About 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide

4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide (PubChem CID 178130222) has the molecular formula C13H21IN2O2S and a molecular weight of 396.29 g/mol. Its IUPAC name is 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide.

Molecular Properties

Compound Name4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide
PubChem CID178130222
Molecular FormulaC13H21IN2O2S
Molecular Weight396.29 g/mol
Exact Mass396.04
IUPAC Name4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide
SMILESCCC(CC(C)(C)I)c1ccc(S(=O)(=O)NN)cc1
InChIInChI=1S/C13H21IN2O2S/c1-4-10(9-13(2,3)14)11-5-7-12(8-6-11)19(17,18)16-15/h5-8,10,16H,4,9,15H2,1-3H3
InChIKeyWRWPFHIAKWWYLC-UHFFFAOYSA-N
XLogP2.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-ylbenzenesulfonohydrazide
CID 17372434
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
4-(1-aminoethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106330066
4-methylbenzenesulfonohydrazide
CID 15303
N-(2-amino-2-methylpropyl)-4-butan-2-ylbenzenesulfonamide;hydrochloride
CID 119987953
4-[[4-(hydrazinesulfonyl)phenyl]methyl]benzenesulfonohydrazide
CID 14048861
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-butylbenzenesulfonohydrazide
CID 17255521
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 79790236
4-butan-2-yl-N-methylbenzenesulfonamide
CID 19684297
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851

Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide?
The IUPAC name of 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide (CID 178130222) is 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide.
What is the SMILES notation for 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide?
The canonical SMILES for 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide is CCC(CC(C)(C)I)c1ccc(S(=O)(=O)NN)cc1.
What is the InChIKey of 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide?
The InChIKey is WRWPFHIAKWWYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O2S/c1-4-10(9-13(2,3)14)11-5-7-12(8-6-11)19(17,18)16-15/h5-8,10,16H,4,9,15H2,1-3H3.
What are the key properties of 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide?
4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide has a molecular weight of 396.29 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-5-methylhexan-3-yl)benzenesulfonohydrazide is sourced from PubChem (CID 178130222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).