3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide

C12H16Cl3NO2S — CID 23323135

IUPAC3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl3NO2S/c1-9(2)16(7-3-6-13)19(17,18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyUWMQXPPZSZJJLP-UHFFFAOYSA-N
MW344.69 g/mol
LogP4.02
Rot. Bonds6

About 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide

3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 23323135) has the molecular formula C12H16Cl3NO2S and a molecular weight of 344.69 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID23323135
Molecular FormulaC12H16Cl3NO2S
Molecular Weight344.69 g/mol
Exact Mass343.00
IUPAC Name3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCCl)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl3NO2S/c1-9(2)16(7-3-6-13)19(17,18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyUWMQXPPZSZJJLP-UHFFFAOYSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.69
LogP ≤ 54.02
H-Bond Donors ≤ 50
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 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide (CID 23323135) is 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCCCl)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UWMQXPPZSZJJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO2S/c1-9(2)16(7-3-6-13)19(17,18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide?
3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 344.69 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3-chloropropyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 23323135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).