3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide

C14H18N2O3S — CID 106223517

IUPAC3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c1-4-6-12(5-2)16-14(17)10-7-11(15)9-13(8-10)20(3,18)19/h2,7-9,12H,4,6,15H2,1,3H3,(H,16,17)
InChIKeyBDAZKCRGXJSWRG-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.20
Rot. Bonds5

About 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide

3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide (PubChem CID 106223517) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
PubChem CID106223517
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
SMILESC#CC(CCC)NC(=O)c1cc(N)cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18N2O3S/c1-4-6-12(5-2)16-14(17)10-7-11(15)9-13(8-10)20(3,18)19/h2,7-9,12H,4,6,15H2,1,3H3,(H,16,17)
InChIKeyBDAZKCRGXJSWRG-UHFFFAOYSA-N
XLogP1.20
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
CID 114160355
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
3-amino-5-methylsulfonyl-N-prop-2-ynylbenzamide
CID 55009391
3-amino-N-(1-amino-1-oxopropan-2-yl)-5-methylsulfonylbenzamide
CID 55010113
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
CID 103528408
N-(1-cyanobutyl)-3-methylsulfonylbenzamide
CID 61121684
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
4-amino-N-hex-1-yn-3-yl-5-methyl-1H-pyrazole-3-carboxamide
CID 106223482
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471
3-amino-N-(4-hydroxypentyl)-5-methylsulfonylbenzamide
CID 106118882
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide?
The IUPAC name of 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide (CID 106223517) is 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide?
The canonical SMILES for 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide is C#CC(CCC)NC(=O)c1cc(N)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide?
The InChIKey is BDAZKCRGXJSWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-6-12(5-2)16-14(17)10-7-11(15)9-13(8-10)20(3,18)19/h2,7-9,12H,4,6,15H2,1,3H3,(H,16,17).
What are the key properties of 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide?
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide has a molecular weight of 294.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide is sourced from PubChem (CID 106223517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).