N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide

C11H17NO2S — CID 59140101

IUPACN-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide
SMILESCC#CCN(C(C)C)S(=O)(=O)CC#CC
InChIInChI=1S/C11H17NO2S/c1-5-7-9-12(11(3)4)15(13,14)10-8-6-2/h11H,9-10H2,1-4H3
InChIKeyXGAUFCBULBVJFN-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.07
Rot. Bonds4

About N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide

N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide (PubChem CID 59140101) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide
PubChem CID59140101
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide
SMILESCC#CCN(C(C)C)S(=O)(=O)CC#CC
InChIInChI=1S/C11H17NO2S/c1-5-7-9-12(11(3)4)15(13,14)10-8-6-2/h11H,9-10H2,1-4H3
InChIKeyXGAUFCBULBVJFN-UHFFFAOYSA-N
XLogP1.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.07
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-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide?
The IUPAC name of N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide (CID 59140101) is N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide.
What is the SMILES notation for N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide?
The canonical SMILES for N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide is CC#CCN(C(C)C)S(=O)(=O)CC#CC.
What is the InChIKey of N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide?
The InChIKey is XGAUFCBULBVJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-5-7-9-12(11(3)4)15(13,14)10-8-6-2/h11H,9-10H2,1-4H3.
What are the key properties of N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide?
N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide has a molecular weight of 227.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-propan-2-ylbut-2-yne-1-sulfonamide is sourced from PubChem (CID 59140101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).