2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

C12H12Cl3N3O2S — CID 4914515

IUPAC2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1ccnc1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl3N3O2S/c13-9-2-3-10(12(15)11(9)14)21(19,20)17-4-1-6-18-7-5-16-8-18/h2-3,5,7-8,17H,1,4,6H2
InChIKeyWMTKTKCFZHUWOB-UHFFFAOYSA-N
MW368.67 g/mol
LogP3.21
Rot. Bonds6

About 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (PubChem CID 4914515) has the molecular formula C12H12Cl3N3O2S and a molecular weight of 368.67 g/mol. Its IUPAC name is 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
PubChem CID4914515
Molecular FormulaC12H12Cl3N3O2S
Molecular Weight368.67 g/mol
Exact Mass366.97
IUPAC Name2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1ccnc1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl3N3O2S/c13-9-2-3-10(12(15)11(9)14)21(19,20)17-4-1-6-18-7-5-16-8-18/h2-3,5,7-8,17H,1,4,6H2
InChIKeyWMTKTKCFZHUWOB-UHFFFAOYSA-N
XLogP3.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.67
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
N-(3-imidazol-1-ylpropyl)-2-[(2,3,4-trichlorophenyl)sulfonylamino]benzamide
CID 13280079
5-(2,3-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430299
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 28828807
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 61060719
3-chloro-N-(2-imidazol-1-ylethyl)-2-methylbenzenesulfonamide
CID 39622822
2-bromo-4-fluoro-N-(4-imidazol-1-ylbutyl)benzenesulfonamide
CID 61069449
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
5-amino-N-(3-imidazol-1-ylpropyl)-1-methylpyrazole-4-sulfonamide
CID 82459797

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (CID 4914515) is 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCn1ccnc1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The InChIKey is WMTKTKCFZHUWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3O2S/c13-9-2-3-10(12(15)11(9)14)21(19,20)17-4-1-6-18-7-5-16-8-18/h2-3,5,7-8,17H,1,4,6H2.
What are the key properties of 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide has a molecular weight of 368.67 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 4914515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).