N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide

C15H14N2O2S — CID 71997238

IUPACN-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC#CC)S(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C15H14N2O2S/c1-4-6-10-17(9-5-2)20(18,19)15-11-14(12-16)8-7-13(15)3/h2,7-8,11H,9-10H2,1,3H3
InChIKeyXRFPGVILICWRSA-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.51
Rot. Bonds4

About N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide

N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 71997238) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID71997238
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC NameN-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC#CC)S(=O)(=O)c1cc(C#N)ccc1C
InChIInChI=1S/C15H14N2O2S/c1-4-6-10-17(9-5-2)20(18,19)15-11-14(12-16)8-7-13(15)3/h2,7-8,11H,9-10H2,1,3H3
InChIKeyXRFPGVILICWRSA-UHFFFAOYSA-N
XLogP1.51
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide (CID 71997238) is N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC#CC)S(=O)(=O)c1cc(C#N)ccc1C.
What is the InChIKey of N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is XRFPGVILICWRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-4-6-10-17(9-5-2)20(18,19)15-11-14(12-16)8-7-13(15)3/h2,7-8,11H,9-10H2,1,3H3.
What are the key properties of N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide?
N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 286.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-5-cyano-2-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 71997238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).