2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide

C11H15Cl3N2O2S — CID 2804352

IUPAC2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3N2O2S/c1-16(2)5-3-4-15-19(17,18)11-7-9(13)8(12)6-10(11)14/h6-7,15H,3-5H2,1-2H3
InChIKeyGNTHFBFJOHZPEA-UHFFFAOYSA-N
MW345.68 g/mol
LogP2.88
Rot. Bonds6

About 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide

2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide (PubChem CID 2804352) has the molecular formula C11H15Cl3N2O2S and a molecular weight of 345.68 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide
PubChem CID2804352
Molecular FormulaC11H15Cl3N2O2S
Molecular Weight345.68 g/mol
Exact Mass343.99
IUPAC Name2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3N2O2S/c1-16(2)5-3-4-15-19(17,18)11-7-9(13)8(12)6-10(11)14/h6-7,15H,3-5H2,1-2H3
InChIKeyGNTHFBFJOHZPEA-UHFFFAOYSA-N
XLogP2.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.68
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide (CID 2804352) is 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The InChIKey is GNTHFBFJOHZPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3N2O2S/c1-16(2)5-3-4-15-19(17,18)11-7-9(13)8(12)6-10(11)14/h6-7,15H,3-5H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide?
2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide has a molecular weight of 345.68 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[3-(dimethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 2804352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).