N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide

C15H21N3O2S — CID 2843210

IUPACN-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)c(C)c1
InChIInChI=1S/C15H21N3O2S/c1-12-9-13(2)15(14(3)10-12)21(19,20)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3
InChIKeyMCEKTYMDWHRZJK-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.18
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide (PubChem CID 2843210) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide
PubChem CID2843210
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)c(C)c1
InChIInChI=1S/C15H21N3O2S/c1-12-9-13(2)15(14(3)10-12)21(19,20)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3
InChIKeyMCEKTYMDWHRZJK-UHFFFAOYSA-N
XLogP2.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.18
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

1-(p-Toluenesulfonyl)imidazole
CID 75219
1-(2',4',6'-Triisopropylbenzenesulfonyl)imidazole
CID 521274
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
N-(3-imidazol-1-ylpropyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 6493524
1-(3,4-Dimethylbenzenesulfonyl)-2-ethyl-1H-imidazole
CID 645505
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633
1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole
CID 99556
N-[2-(1H-imidazol-5-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 3530294
1-(1H-imidazole-1-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
CID 4784720
N-isopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzenesulfonamide
CID 6603520
1-(4-Fluoro-2-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048841

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide (CID 2843210) is N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)c(C)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is MCEKTYMDWHRZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-9-13(2)15(14(3)10-12)21(19,20)17-5-4-7-18-8-6-16-11-18/h6,8-11,17H,4-5,7H2,1-3H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 2843210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).