4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide

C14H18ClN3O2S — CID 2986658

IUPAC4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl
InChIInChI=1S/C14H18ClN3O2S/c1-11-9-14(12(2)8-13(11)15)21(19,20)17-4-3-6-18-7-5-16-10-18/h5,7-10,17H,3-4,6H2,1-2H3
InChIKeyIJYIHKVWARMNQZ-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.52
Rot. Bonds6

About 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide

4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 2986658) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
PubChem CID2986658
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl
InChIInChI=1S/C14H18ClN3O2S/c1-11-9-14(12(2)8-13(11)15)21(19,20)17-4-3-6-18-7-5-16-10-18/h5,7-10,17H,3-4,6H2,1-2H3
InChIKeyIJYIHKVWARMNQZ-UHFFFAOYSA-N
XLogP2.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.52
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

N-(3-Imidazol-1-yl-propyl)-2,3,5,6-tetramethyl-benzenesulfonamide
CID 2991266
N-[3-(1H-imidazol-1-yl)propyl]-2,4,5-trimethylbenzene-1-sulfonamide
CID 2992689
4,5-dichloro-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 2986092
2,4-Dichloro-N-(3-imidazol-1-yl-propyl)-3-methyl-benzenesulfonamide
CID 5312199
N-[3-(1H-imidazol-1-yl)propyl]-4-methylbenzenesulfonamide
CID 2843368
1-(2,4-dichloro-5-methylbenzenesulfonyl)-1H-imidazole
CID 686065
N-(3-Imidazol-1-yl-propyl)-2,5-dimethyl-benzenesulfonamide
CID 2851956
[(4-Chloronaphthyl)sulfonyl](3-imidazolylpropyl)amine
CID 16004583
3-chloro-4-cyano-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 45822281
3-chloro-4-cyano-N-(1-imidazol-1-ylpropan-2-yl)benzenesulfonamide
CID 53501946
3-chloro-N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylbenzenesulfonamide
CID 53595477
2,4-dichloro-N-(2-(2-cyclopropyl-1H-imidazol-1-yl)ethyl)-5-methylbenzenesulfonamide
CID 91629008

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide (CID 2986658) is 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is IJYIHKVWARMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-11-9-14(12(2)8-13(11)15)21(19,20)17-4-3-6-18-7-5-16-10-18/h5,7-10,17H,3-4,6H2,1-2H3.
What are the key properties of 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide?
4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 327.84 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 2986658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).