4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

C14H16N4O2S — CID 64517941

IUPAC4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C14H16N4O2S/c1-18(11-14-16-9-10-17-14)21(19,20)13-6-4-12(5-7-13)3-2-8-15/h4-7,9-10H,8,11,15H2,1H3,(H,16,17)
InChIKeyBVGMBNXLKFAMAB-UHFFFAOYSA-N
MW304.38 g/mol
LogP0.54
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 64517941) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID64517941
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C14H16N4O2S/c1-18(11-14-16-9-10-17-14)21(19,20)13-6-4-12(5-7-13)3-2-8-15/h4-7,9-10H,8,11,15H2,1H3,(H,16,17)
InChIKeyBVGMBNXLKFAMAB-UHFFFAOYSA-N
XLogP0.54
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-aminoethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64516922
4-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64519588
4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
CID 106919444
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidine-5-sulfonamide
CID 64518721
3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 115329450
6-cyano-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-3-sulfonamide
CID 114613874
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
2-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-sulfonamide
CID 64518479
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 64519441
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylethanesulfonamide
CID 64511725
3-amino-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzenesulfonamide
CID 64512154
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-3-sulfonamide
CID 106594600

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide (CID 64517941) is 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is CN(Cc1ncc[nH]1)S(=O)(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is BVGMBNXLKFAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-18(11-14-16-9-10-17-14)21(19,20)13-6-4-12(5-7-13)3-2-8-15/h4-7,9-10H,8,11,15H2,1H3,(H,16,17).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 304.38 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 64517941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).