N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide

C12H23N3O3S — CID 71792454

IUPACN-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCCN(CC)CC#CCNC(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C12H23N3O3S/c1-5-15(6-2)10-8-7-9-13-12(16)11-14(3)19(4,17)18/h5-6,9-11H2,1-4H3,(H,13,16)
InChIKeyFBUHAJVAHNNYNE-UHFFFAOYSA-N
MW289.40 g/mol
LogP-0.66
Rot. Bonds7

About N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide

N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide (PubChem CID 71792454) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide
PubChem CID71792454
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC NameN-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCCN(CC)CC#CCNC(=O)CN(C)S(C)(=O)=O
InChIInChI=1S/C12H23N3O3S/c1-5-15(6-2)10-8-7-9-13-12(16)11-14(3)19(4,17)18/h5-6,9-11H2,1-4H3,(H,13,16)
InChIKeyFBUHAJVAHNNYNE-UHFFFAOYSA-N
XLogP-0.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.66
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-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide?
The IUPAC name of N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide (CID 71792454) is N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide?
The canonical SMILES for N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide is CCN(CC)CC#CCNC(=O)CN(C)S(C)(=O)=O.
What is the InChIKey of N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide?
The InChIKey is FBUHAJVAHNNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-5-15(6-2)10-8-7-9-13-12(16)11-14(3)19(4,17)18/h5-6,9-11H2,1-4H3,(H,13,16).
What are the key properties of N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide?
N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide has a molecular weight of 289.40 g/mol, XLogP of -0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)but-2-ynyl]-2-[methyl(methylsulfonyl)amino]acetamide is sourced from PubChem (CID 71792454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).