2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide

C11H12Cl3NO2S — CID 66007400

IUPAC2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CC(Cl)C1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl3NO2S/c12-8-1-2-10(14)11(5-8)18(16,17)15-6-7-3-9(13)4-7/h1-2,5,7,9,15H,3-4,6H2
InChIKeyOZQKHGYTGOYVOA-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.29
Rot. Bonds4

About 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide

2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide (PubChem CID 66007400) has the molecular formula C11H12Cl3NO2S and a molecular weight of 328.65 g/mol. Its IUPAC name is 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
PubChem CID66007400
Molecular FormulaC11H12Cl3NO2S
Molecular Weight328.65 g/mol
Exact Mass326.97
IUPAC Name2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CC(Cl)C1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl3NO2S/c12-8-1-2-10(14)11(5-8)18(16,17)15-6-7-3-9(13)4-7/h1-2,5,7,9,15H,3-4,6H2
InChIKeyOZQKHGYTGOYVOA-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide (CID 66007400) is 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide is O=S(=O)(NCC1CC(Cl)C1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide?
The InChIKey is OZQKHGYTGOYVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2S/c12-8-1-2-10(14)11(5-8)18(16,17)15-6-7-3-9(13)4-7/h1-2,5,7,9,15H,3-4,6H2.
What are the key properties of 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide?
2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide has a molecular weight of 328.65 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 66007400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).