3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide

C8H12F3N2O5S2- — CID 140735591

IUPAC3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=C(C)C(=O)NCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3N2O5S2/c1-6(2)7(14)12-4-3-5-19(15,16)13-20(17,18)8(9,10)11/h1,3-5H2,2H3,(H,12,14)/q-1
InChIKeyITNQIGXALXAVCW-UHFFFAOYSA-N
MW337.32 g/mol
LogP0.62
Rot. Bonds7

About 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide

3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140735591) has the molecular formula C8H12F3N2O5S2- and a molecular weight of 337.32 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140735591
Molecular FormulaC8H12F3N2O5S2-
Molecular Weight337.32 g/mol
Exact Mass337.01
IUPAC Name3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=C(C)C(=O)NCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H12F3N2O5S2/c1-6(2)7(14)12-4-3-5-19(15,16)13-20(17,18)8(9,10)11/h1,3-5H2,2H3,(H,12,14)/q-1
InChIKeyITNQIGXALXAVCW-UHFFFAOYSA-N
XLogP0.62
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide (CID 140735591) is 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide is C=C(C)C(=O)NCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is ITNQIGXALXAVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N2O5S2/c1-6(2)7(14)12-4-3-5-19(15,16)13-20(17,18)8(9,10)11/h1,3-5H2,2H3,(H,12,14)/q-1.
What are the key properties of 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 337.32 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoylamino)propylsulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140735591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).