4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide

C13H12Cl2N2O2S — CID 103943864

IUPAC4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncccc1Cl)c1ccc(CCCl)cc1
InChIInChI=1S/C13H12Cl2N2O2S/c14-8-7-10-3-5-11(6-4-10)20(18,19)17-13-12(15)2-1-9-16-13/h1-6,9H,7-8H2,(H,16,17)
InChIKeyZWKBVNPAEBHAKV-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.32
Rot. Bonds5

About 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide

4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide (PubChem CID 103943864) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide
PubChem CID103943864
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncccc1Cl)c1ccc(CCCl)cc1
InChIInChI=1S/C13H12Cl2N2O2S/c14-8-7-10-3-5-11(6-4-10)20(18,19)17-13-12(15)2-1-9-16-13/h1-6,9H,7-8H2,(H,16,17)
InChIKeyZWKBVNPAEBHAKV-UHFFFAOYSA-N
XLogP3.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide (CID 103943864) is 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1ncccc1Cl)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide?
The InChIKey is ZWKBVNPAEBHAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c14-8-7-10-3-5-11(6-4-10)20(18,19)17-13-12(15)2-1-9-16-13/h1-6,9H,7-8H2,(H,16,17).
What are the key properties of 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide has a molecular weight of 331.22 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 103943864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).