1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea

C11H14N2O5S2 — CID 70572327

IUPAC1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea
SMILESC=CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C(N)=O
InChIInChI=1S/C11H14N2O5S2/c1-3-8-19(15,16)9-6-4-5-7-10(9)20(17,18)13(2)11(12)14/h3-7H,1,8H2,2H3,(H2,12,14)
InChIKeyYYDKZWOKDOSITG-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.35
Rot. Bonds5

About 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea

1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea (PubChem CID 70572327) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea
PubChem CID70572327
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea
SMILESC=CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C(N)=O
InChIInChI=1S/C11H14N2O5S2/c1-3-8-19(15,16)9-6-4-5-7-10(9)20(17,18)13(2)11(12)14/h3-7H,1,8H2,2H3,(H2,12,14)
InChIKeyYYDKZWOKDOSITG-UHFFFAOYSA-N
XLogP0.35
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea?
The IUPAC name of 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea (CID 70572327) is 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea.
What is the SMILES notation for 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea?
The canonical SMILES for 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea is C=CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C(N)=O.
What is the InChIKey of 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea?
The InChIKey is YYDKZWOKDOSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c1-3-8-19(15,16)9-6-4-5-7-10(9)20(17,18)13(2)11(12)14/h3-7H,1,8H2,2H3,(H2,12,14).
What are the key properties of 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea?
1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea has a molecular weight of 318.38 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-prop-2-enylsulfonylphenyl)sulfonylurea is sourced from PubChem (CID 70572327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).