N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide

C15H17NO2S — CID 10826269

IUPACN,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide
SMILESCC#CCN(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S/c1-4-6-12-16(13-7-5-2)19(17,18)15-10-8-14(3)9-11-15/h8-11H,12-13H2,1-3H3
InChIKeyVXYQGQKCITXSCW-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.03
Rot. Bonds4

About N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide

N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide (PubChem CID 10826269) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide
PubChem CID10826269
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC NameN,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide
SMILESCC#CCN(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S/c1-4-6-12-16(13-7-5-2)19(17,18)15-10-8-14(3)9-11-15/h8-11H,12-13H2,1-3H3
InChIKeyVXYQGQKCITXSCW-UHFFFAOYSA-N
XLogP2.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide?
The IUPAC name of N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide (CID 10826269) is N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide is CC#CCN(CC#CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide?
The InChIKey is VXYQGQKCITXSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-4-6-12-16(13-7-5-2)19(17,18)15-10-8-14(3)9-11-15/h8-11H,12-13H2,1-3H3.
What are the key properties of N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide?
N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide has a molecular weight of 275.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(but-2-ynyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10826269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).