(E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide

C7H12N2O2S — CID 129121962

IUPAC(E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide
SMILESC/C=C(\C#N)S(=O)(=O)NC(C)C
InChIInChI=1S/C7H12N2O2S/c1-4-7(5-8)12(10,11)9-6(2)3/h4,6,9H,1-3H3/b7-4+
InChIKeyQFRUTUPRVXAMTN-QPJJXVBHSA-N
MW188.25 g/mol
LogP0.74
Rot. Bonds3

About (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide

(E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide (PubChem CID 129121962) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide
PubChem CID129121962
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name(E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide
SMILESC/C=C(\C#N)S(=O)(=O)NC(C)C
InChIInChI=1S/C7H12N2O2S/c1-4-7(5-8)12(10,11)9-6(2)3/h4,6,9H,1-3H3/b7-4+
InChIKeyQFRUTUPRVXAMTN-QPJJXVBHSA-N
XLogP0.74
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide?
The IUPAC name of (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide (CID 129121962) is (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide.
What is the SMILES notation for (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide?
The canonical SMILES for (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide is C/C=C(\C#N)S(=O)(=O)NC(C)C.
What is the InChIKey of (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide?
The InChIKey is QFRUTUPRVXAMTN-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4-7(5-8)12(10,11)9-6(2)3/h4,6,9H,1-3H3/b7-4+.
What are the key properties of (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide?
(E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide has a molecular weight of 188.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-N-propan-2-ylprop-1-ene-1-sulfonamide is sourced from PubChem (CID 129121962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).