N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide

C12H22N2O3S — CID 71792743

IUPACN-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC#CCN1CCOCC1
InChIInChI=1S/C12H22N2O3S/c1-2-3-12-18(15,16)13-6-4-5-7-14-8-10-17-11-9-14/h13H,2-3,6-12H2,1H3
InChIKeyQVFGJQUAVAGROY-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.04
Rot. Bonds6

About N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide

N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide (PubChem CID 71792743) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide
PubChem CID71792743
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC#CCN1CCOCC1
InChIInChI=1S/C12H22N2O3S/c1-2-3-12-18(15,16)13-6-4-5-7-14-8-10-17-11-9-14/h13H,2-3,6-12H2,1H3
InChIKeyQVFGJQUAVAGROY-UHFFFAOYSA-N
XLogP0.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide?
The IUPAC name of N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide (CID 71792743) is N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide.
What is the SMILES notation for N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide?
The canonical SMILES for N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide is CCCCS(=O)(=O)NCC#CCN1CCOCC1.
What is the InChIKey of N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide?
The InChIKey is QVFGJQUAVAGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-2-3-12-18(15,16)13-6-4-5-7-14-8-10-17-11-9-14/h13H,2-3,6-12H2,1H3.
What are the key properties of N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide?
N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide has a molecular weight of 274.39 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylbut-2-ynyl)butane-1-sulfonamide is sourced from PubChem (CID 71792743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).