5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide

C13H14N4O2S — CID 63564512

IUPAC5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCN)cc1S(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C13H14N4O2S/c1-10-4-5-11(3-2-6-14)9-12(10)20(18,19)17-13-15-7-8-16-13/h4-5,7-9H,6,14H2,1H3,(H2,15,16,17)
InChIKeyYDDCNOHZYYVGCJ-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.83
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide

5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide (PubChem CID 63564512) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide
PubChem CID63564512
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCN)cc1S(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C13H14N4O2S/c1-10-4-5-11(3-2-6-14)9-12(10)20(18,19)17-13-15-7-8-16-13/h4-5,7-9H,6,14H2,1H3,(H2,15,16,17)
InChIKeyYDDCNOHZYYVGCJ-UHFFFAOYSA-N
XLogP0.83
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 63564336
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-2-methylbenzenesulfonamide
CID 54926307
3-amino-N-(1H-imidazol-2-yl)-4-methylbenzenesulfonamide
CID 63562930
2-chloro-5-cyano-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 80703875
5-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-2-methylbenzenesulfonamide
CID 60843963
methyl 3-[[5-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfonylamino]propanoate
CID 61299363
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
5-amino-2-fluoro-N-(1H-imidazol-2-yl)-3-methylbenzenesulfonamide
CID 80645994
N-(1H-imidazol-2-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 63564852
5-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylcyclopentyl)benzenesulfonamide
CID 63279395

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide (CID 63564512) is 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide is Cc1ccc(C#CCN)cc1S(=O)(=O)Nc1ncc[nH]1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is YDDCNOHZYYVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-10-4-5-11(3-2-6-14)9-12(10)20(18,19)17-13-15-7-8-16-13/h4-5,7-9H,6,14H2,1H3,(H2,15,16,17).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide?
5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 290.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 63564512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).