2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide

C13H15Cl2N3O2S — CID 5312199

IUPAC2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide
SMILESCc1c(Cl)ccc(S(=O)(=O)NCCCn2ccnc2)c1Cl
InChIInChI=1S/C13H15Cl2N3O2S/c1-10-11(14)3-4-12(13(10)15)21(19,20)17-5-2-7-18-8-6-16-9-18/h3-4,6,8-9,17H,2,5,7H2,1H3
InChIKeySYRJGKHYZKRLSR-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.87
Rot. Bonds6

About 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide

2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide (PubChem CID 5312199) has the molecular formula C13H15Cl2N3O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide
PubChem CID5312199
Molecular FormulaC13H15Cl2N3O2S
Molecular Weight348.26 g/mol
Exact Mass347.03
IUPAC Name2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide
SMILESCc1c(Cl)ccc(S(=O)(=O)NCCCn2ccnc2)c1Cl
InChIInChI=1S/C13H15Cl2N3O2S/c1-10-11(14)3-4-12(13(10)15)21(19,20)17-5-2-7-18-8-6-16-9-18/h3-4,6,8-9,17H,2,5,7H2,1H3
InChIKeySYRJGKHYZKRLSR-UHFFFAOYSA-N
XLogP2.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide (CID 5312199) is 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide is Cc1c(Cl)ccc(S(=O)(=O)NCCCn2ccnc2)c1Cl.
What is the InChIKey of 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide?
The InChIKey is SYRJGKHYZKRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2S/c1-10-11(14)3-4-12(13(10)15)21(19,20)17-5-2-7-18-8-6-16-9-18/h3-4,6,8-9,17H,2,5,7H2,1H3.
What are the key properties of 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide?
2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3-imidazol-1-ylpropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 5312199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).