N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide

C13H17N3O2S — CID 2843368

IUPACN-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H17N3O2S/c1-12-3-5-13(6-4-12)19(17,18)15-7-2-9-16-10-8-14-11-16/h3-6,8,10-11,15H,2,7,9H2,1H3
InChIKeyNTBWZJPOWXTNPN-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.56
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide (PubChem CID 2843368) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
PubChem CID2843368
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C13H17N3O2S/c1-12-3-5-13(6-4-12)19(17,18)15-7-2-9-16-10-8-14-11-16/h3-6,8,10-11,15H,2,7,9H2,1H3
InChIKeyNTBWZJPOWXTNPN-UHFFFAOYSA-N
XLogP1.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.56
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
Imidazole, 1-methyl-2-[2-(4-methylphenylsulfonyl)ethylthio]-
CID 588101
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
(2-Imidazol-4-ylethyl)[(4-methylphenyl)sulfonyl]amine
CID 4130487
4-chloro-N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2986658
N-benzyl-N,1-dimethyl-1H-imidazole-4-sulfonamide
CID 2814463
N-(3-Imidazol-1-yl-propyl)-4-methylsulfanyl-benzenesulfonamide
CID 6459195
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide (CID 2843368) is N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is NTBWZJPOWXTNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-12-3-5-13(6-4-12)19(17,18)15-7-2-9-16-10-8-14-11-16/h3-6,8,10-11,15H,2,7,9H2,1H3.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 279.37 g/mol, XLogP of 1.56, 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)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2843368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).