2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide

C12H20N2O5S2 — CID 60953594

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)C(N)CCS(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S2/c1-3-6-14(10-4-8-21(18,19)9-10)12(15)11(13)5-7-20(2,16)17/h1,10-11H,4-9,13H2,2H3
InChIKeyVAMBDTBWWXGQMI-UHFFFAOYSA-N
MW336.44 g/mol
LogP-1.60
Rot. Bonds6

About 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide

2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide (PubChem CID 60953594) has the molecular formula C12H20N2O5S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
PubChem CID60953594
Molecular FormulaC12H20N2O5S2
Molecular Weight336.44 g/mol
Exact Mass336.08
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)C(N)CCS(C)(=O)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N2O5S2/c1-3-6-14(10-4-8-21(18,19)9-10)12(15)11(13)5-7-20(2,16)17/h1,10-11H,4-9,13H2,2H3
InChIKeyVAMBDTBWWXGQMI-UHFFFAOYSA-N
XLogP-1.60
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-prop-2-ynylpropanamide
CID 81089343
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879
2-amino-N-(1,1-dioxothiolan-3-yl)-2-ethyl-N-prop-2-ynylbutanamide
CID 79814903
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylsulfanylbutanamide
CID 104907675
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylprop-2-enamide
CID 60948987
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
CID 60939371
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879
N-(1,1-dioxothiolan-3-yl)-4-(propan-2-ylamino)-N-prop-2-ynylbutanamide
CID 60952665
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide (CID 60953594) is 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide is C#CCN(C(=O)C(N)CCS(C)(=O)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide?
The InChIKey is VAMBDTBWWXGQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S2/c1-3-6-14(10-4-8-21(18,19)9-10)12(15)11(13)5-7-20(2,16)17/h1,10-11H,4-9,13H2,2H3.
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide has a molecular weight of 336.44 g/mol, XLogP of -1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylsulfonyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 60953594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).