N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide

C13H26N2O2S — CID 71792525

IUPACN-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC#CCN(C(C)C)C(C)C
InChIInChI=1S/C13H26N2O2S/c1-6-11-18(16,17)14-9-7-8-10-15(12(2)3)13(4)5/h12-14H,6,9-11H2,1-5H3
InChIKeyJRMUPLAMPOTBDB-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.44
Rot. Bonds7

About N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide

N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide (PubChem CID 71792525) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide
PubChem CID71792525
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC#CCN(C(C)C)C(C)C
InChIInChI=1S/C13H26N2O2S/c1-6-11-18(16,17)14-9-7-8-10-15(12(2)3)13(4)5/h12-14H,6,9-11H2,1-5H3
InChIKeyJRMUPLAMPOTBDB-UHFFFAOYSA-N
XLogP1.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 71792442
CID 71792442
CID 71792524
CID 71792524
CID 71792533
CID 71792533
CID 57939475
CID 57939475
CID 57939514
CID 57939514
CID 57957783
CID 57957783
CID 58878991
CID 58878991
CID 59140101
CID 59140101
CID 59175956
CID 59175956
CID 61545617
CID 61545617
CID 61545813
CID 61545813
CID 61546208
CID 61546208

Frequently Asked Questions

What is the IUPAC name of N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide (CID 71792525) is N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC#CCN(C(C)C)C(C)C.
What is the InChIKey of N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide?
The InChIKey is JRMUPLAMPOTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-6-11-18(16,17)14-9-7-8-10-15(12(2)3)13(4)5/h12-14H,6,9-11H2,1-5H3.
What are the key properties of N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide?
N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide has a molecular weight of 274.43 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[di(propan-2-yl)amino]but-2-ynyl]propane-1-sulfonamide is sourced from PubChem (CID 71792525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).