2-methylpropane-1-sulfonyl chloride;prop-2-enamide

C7H14ClNO3S — CID 88653210

IUPAC2-methylpropane-1-sulfonyl chloride;prop-2-enamide
SMILESC=CC(N)=O.CC(C)CS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO2S.C3H5NO/c1-4(2)3-8(5,6)7;1-2-3(4)5/h4H,3H2,1-2H3;2H,1H2,(H2,4,5)
InChIKeyJNMRGBJZWXDPTR-UHFFFAOYSA-N
MW227.71 g/mol
LogP0.87
Rot. Bonds3

About 2-methylpropane-1-sulfonyl chloride;prop-2-enamide

2-methylpropane-1-sulfonyl chloride;prop-2-enamide (PubChem CID 88653210) has the molecular formula C7H14ClNO3S and a molecular weight of 227.71 g/mol. Its IUPAC name is 2-methylpropane-1-sulfonyl chloride;prop-2-enamide.

Molecular Properties

Compound Name2-methylpropane-1-sulfonyl chloride;prop-2-enamide
PubChem CID88653210
Molecular FormulaC7H14ClNO3S
Molecular Weight227.71 g/mol
Exact Mass227.04
IUPAC Name2-methylpropane-1-sulfonyl chloride;prop-2-enamide
SMILESC=CC(N)=O.CC(C)CS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO2S.C3H5NO/c1-4(2)3-8(5,6)7;1-2-3(4)5/h4H,3H2,1-2H3;2H,1H2,(H2,4,5)
InChIKeyJNMRGBJZWXDPTR-UHFFFAOYSA-N
XLogP0.87
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane-1-sulfonyl chloride;prop-2-enamide?
The IUPAC name of 2-methylpropane-1-sulfonyl chloride;prop-2-enamide (CID 88653210) is 2-methylpropane-1-sulfonyl chloride;prop-2-enamide.
What is the SMILES notation for 2-methylpropane-1-sulfonyl chloride;prop-2-enamide?
The canonical SMILES for 2-methylpropane-1-sulfonyl chloride;prop-2-enamide is C=CC(N)=O.CC(C)CS(=O)(=O)Cl.
What is the InChIKey of 2-methylpropane-1-sulfonyl chloride;prop-2-enamide?
The InChIKey is JNMRGBJZWXDPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO2S.C3H5NO/c1-4(2)3-8(5,6)7;1-2-3(4)5/h4H,3H2,1-2H3;2H,1H2,(H2,4,5).
What are the key properties of 2-methylpropane-1-sulfonyl chloride;prop-2-enamide?
2-methylpropane-1-sulfonyl chloride;prop-2-enamide has a molecular weight of 227.71 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1-sulfonyl chloride;prop-2-enamide is sourced from PubChem (CID 88653210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).