1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne

C12H25N3O2S — CID 71792530

IUPAC1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne
SMILESCC(C)N(CC#CCNS(=O)(=O)N(C)C)C(C)C
InChIInChI=1S/C12H25N3O2S/c1-11(2)15(12(3)4)10-8-7-9-13-18(16,17)14(5)6/h11-13H,9-10H2,1-6H3
InChIKeyTYCYHTLIHCFNCM-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.50
Rot. Bonds6

About 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne

1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne (PubChem CID 71792530) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne.

Molecular Properties

Compound Name1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne
PubChem CID71792530
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne
SMILESCC(C)N(CC#CCNS(=O)(=O)N(C)C)C(C)C
InChIInChI=1S/C12H25N3O2S/c1-11(2)15(12(3)4)10-8-7-9-13-18(16,17)14(5)6/h11-13H,9-10H2,1-6H3
InChIKeyTYCYHTLIHCFNCM-UHFFFAOYSA-N
XLogP0.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.50
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 71792524
CID 71792524
CID 23598036
CID 23598036
CID 53256756
CID 53256756
CID 89245378
CID 89245378
CID 154074394
CID 154074394
CID 52576081
CID 52576081
CID 60712843
CID 60712843
CID 60750604
CID 60750604
CID 64085084
CID 64085084
CID 78970133
CID 78970133
CID 95933690
CID 95933690
CID 106898681
CID 106898681

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne?
The IUPAC name of 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne (CID 71792530) is 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne.
What is the SMILES notation for 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne?
The canonical SMILES for 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne is CC(C)N(CC#CCNS(=O)(=O)N(C)C)C(C)C.
What is the InChIKey of 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne?
The InChIKey is TYCYHTLIHCFNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-11(2)15(12(3)4)10-8-7-9-13-18(16,17)14(5)6/h11-13H,9-10H2,1-6H3.
What are the key properties of 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne?
1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne has a molecular weight of 275.42 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoylamino)-4-[di(propan-2-yl)amino]but-2-yne is sourced from PubChem (CID 71792530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).