2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide

C17H27Cl2NO3S — CID 3812613

IUPAC2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H27Cl2NO3S/c1-3-5-7-14(4-2)13-23-11-6-10-20-24(21,22)17-9-8-15(18)12-16(17)19/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3
InChIKeyCQCSQVNOFWZHIN-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.89
Rot. Bonds12

About 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide

2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide (PubChem CID 3812613) has the molecular formula C17H27Cl2NO3S and a molecular weight of 396.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
PubChem CID3812613
Molecular FormulaC17H27Cl2NO3S
Molecular Weight396.38 g/mol
Exact Mass395.11
IUPAC Name2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H27Cl2NO3S/c1-3-5-7-14(4-2)13-23-11-6-10-20-24(21,22)17-9-8-15(18)12-16(17)19/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3
InChIKeyCQCSQVNOFWZHIN-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide (CID 3812613) is 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide is CCCCC(CC)COCCCNS(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
The InChIKey is CQCSQVNOFWZHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2NO3S/c1-3-5-7-14(4-2)13-23-11-6-10-20-24(21,22)17-9-8-15(18)12-16(17)19/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3.
What are the key properties of 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide has a molecular weight of 396.38 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 3812613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).