4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide

C13H15Cl2N3O2S — CID 2986092

IUPAC4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(Cl)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C13H15Cl2N3O2S/c1-10-7-11(14)12(15)8-13(10)21(19,20)17-3-2-5-18-6-4-16-9-18/h4,6-9,17H,2-3,5H2,1H3
InChIKeyDSFXOIOEORDHPK-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.87
Rot. Bonds6

About 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide

4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide (PubChem CID 2986092) has the molecular formula C13H15Cl2N3O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
PubChem CID2986092
Molecular FormulaC13H15Cl2N3O2S
Molecular Weight348.26 g/mol
Exact Mass347.03
IUPAC Name4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)c(Cl)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C13H15Cl2N3O2S/c1-10-7-11(14)12(15)8-13(10)21(19,20)17-3-2-5-18-6-4-16-9-18/h4,6-9,17H,2-3,5H2,1H3
InChIKeyDSFXOIOEORDHPK-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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Related Compounds

4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2986658
2,4-Dichloro-N-(3-imidazol-1-yl-propyl)-3-methyl-benzenesulfonamide
CID 5312199
5-chloro-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylbenzenesulfonamide
CID 53592874
2,5-dichloro-N-[3-(1H-imidazol-1-yl)propyl]benzenesulfonamide
CID 2843199
5-chloro-N-(2-(2-cyclopropyl-1H-imidazol-1-yl)ethyl)-2-methylbenzenesulfonamide
CID 91629005
2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide
CID 4837002
4-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylbenzenesulfonamide
CID 72112522
1-(3,5-dichlorophenyl)-N-(4-imidazol-1-ylbutyl)methanesulfonamide
CID 75400418
1-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]methanesulfonamide
CID 2974166
4-chloro-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 24250225
4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 55819840
4-chloro-N,2-dimethyl-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide
CID 56481702

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide (CID 2986092) is 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide is Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCCCn1ccnc1.
What is the InChIKey of 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is DSFXOIOEORDHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2S/c1-10-7-11(14)12(15)8-13(10)21(19,20)17-3-2-5-18-6-4-16-9-18/h4,6-9,17H,2-3,5H2,1H3.
What are the key properties of 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-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 4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 2986092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).