4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide

C14H18N4O2S — CID 44579533

IUPAC4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide
SMILESCn1ccnc1/C=N/CCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N4O2S/c1-18-10-9-17-14(18)11-16-8-2-3-12-4-6-13(7-5-12)21(15,19)20/h4-7,9-11H,2-3,8H2,1H3,(H2,15,19,20)/b16-11+
InChIKeyYVVBIRJONRKXEH-LFIBNONCSA-N
MW306.39 g/mol
LogP1.12
Rot. Bonds6

About 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide

4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide (PubChem CID 44579533) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide
PubChem CID44579533
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide
SMILESCn1ccnc1/C=N/CCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N4O2S/c1-18-10-9-17-14(18)11-16-8-2-3-12-4-6-13(7-5-12)21(15,19)20/h4-7,9-11H,2-3,8H2,1H3,(H2,15,19,20)/b16-11+
InChIKeyYVVBIRJONRKXEH-LFIBNONCSA-N
XLogP1.12
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(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
US8980932, 6c (DH310)
CID 72713107
N-benzyl-N,1-dimethyl-1H-imidazole-4-sulfonamide
CID 2814463
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633
1-((2,4,6-Trimethylphenyl)sulphonyl)-1H-imidazole
CID 99556
1-[(3,4-dimethylphenyl)sulfonyl]-1H-imidazole
CID 794420
1-(1H-imidazole-1-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
CID 4784720

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide?
The IUPAC name of 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide (CID 44579533) is 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide is Cn1ccnc1/C=N/CCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide?
The InChIKey is YVVBIRJONRKXEH-LFIBNONCSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-18-10-9-17-14(18)11-16-8-2-3-12-4-6-13(7-5-12)21(15,19)20/h4-7,9-11H,2-3,8H2,1H3,(H2,15,19,20)/b16-11+.
What are the key properties of 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide?
4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide has a molecular weight of 306.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide is sourced from PubChem (CID 44579533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).