2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide

C14H17N3O2S — CID 63228327

IUPAC2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C14H17N3O2S/c1-12(9-11-16)17(2)20(18,19)14-8-4-3-6-13(14)7-5-10-15/h3-4,6,8,12H,9-10,15H2,1-2H3
InChIKeyFPICISIPHSLZGP-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.92
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 63228327) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID63228327
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C14H17N3O2S/c1-12(9-11-16)17(2)20(18,19)14-8-4-3-6-13(14)7-5-10-15/h3-4,6,8,12H,9-10,15H2,1-2H3
InChIKeyFPICISIPHSLZGP-UHFFFAOYSA-N
XLogP0.92
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
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-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455868
2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891603
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986948
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60845298
2-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54880356
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63692385
2-(3-aminoprop-1-ynyl)-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 60845519
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
N-(1-cyanopropan-2-yl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 63228547
2-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide (CID 63228327) is 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide is CC(CC#N)N(C)S(=O)(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is FPICISIPHSLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-12(9-11-16)17(2)20(18,19)14-8-4-3-6-13(14)7-5-10-15/h3-4,6,8,12H,9-10,15H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 291.38 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 63228327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).