3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide

C12H14Cl3NO3S — CID 106301402

IUPAC3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl3NO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)9-1-2-10(14)11(15)7-9/h1-2,7,16H,3-6,8H2
InChIKeyLFONSKRJXUWNDO-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.06
Rot. Bonds4

About 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide

3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide (PubChem CID 106301402) has the molecular formula C12H14Cl3NO3S and a molecular weight of 358.67 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
PubChem CID106301402
Molecular FormulaC12H14Cl3NO3S
Molecular Weight358.67 g/mol
Exact Mass356.98
IUPAC Name3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1(CCl)CCOCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl3NO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)9-1-2-10(14)11(15)7-9/h1-2,7,16H,3-6,8H2
InChIKeyLFONSKRJXUWNDO-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
CID 106301418
3,4-dichloro-N-[1-(chloromethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 65032421
N-[4-(chloromethyl)oxan-4-yl]-4-propylbenzenesulfonamide
CID 106301359
3,4-dichloro-N-[[1-(chloromethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115456637
3-chloro-4-(methylaminomethyl)-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 107091667
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106301387
3,4-dichloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726881
N-[4-(bromomethyl)oxan-4-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 106301301
N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide
CID 106297755
3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide
CID 107091654
1,4-dichloro-N-(4-methyloxan-4-yl)isoquinoline-7-sulfonamide
CID 59106408
2-chloro-N-(4-methyloxan-4-yl)pyridine-4-sulfonamide
CID 113491040

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide (CID 106301402) is 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide is O=S(=O)(NC1(CCl)CCOCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide?
The InChIKey is LFONSKRJXUWNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO3S/c13-8-12(3-5-19-6-4-12)16-20(17,18)9-1-2-10(14)11(15)7-9/h1-2,7,16H,3-6,8H2.
What are the key properties of 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide?
3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide has a molecular weight of 358.67 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide is sourced from PubChem (CID 106301402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).