3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea

C14H18N2O3S — CID 4628428

IUPAC3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O3S/c1-4-10-16(11-5-2)14(17)15-20(18,19)13-8-6-12(3)7-9-13/h4-9H,1-2,10-11H2,3H3,(H,15,17)
InChIKeyWJAAVMYBGVEWNM-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.07
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea

3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea (PubChem CID 4628428) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
PubChem CID4628428
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O3S/c1-4-10-16(11-5-2)14(17)15-20(18,19)13-8-6-12(3)7-9-13/h4-9H,1-2,10-11H2,3H3,(H,15,17)
InChIKeyWJAAVMYBGVEWNM-UHFFFAOYSA-N
XLogP2.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-N,N-bis(prop-2-enyl)propanamide
CID 17154050
4-[(4-methylphenyl)sulfamoyl]-N,N-bis(prop-2-enyl)benzamide
CID 35742323
1,1,3-tris-(4-methylphenyl)sulfonylurea
CID 91086807
2-[(4-methylphenyl)sulfonylamino]-N,N-bis(prop-2-enyl)benzamide
CID 11749023
S-prop-2-enyl N-(4-methylphenyl)sulfonylcarbamothioate
CID 88768451
2-methylidene-N-(4-methylphenyl)sulfonylbutanediamide
CID 54560302
1-ethyl-3-(4-methylphenyl)sulfonyl-1-(2-pyridin-4-ylethyl)urea
CID 110755015
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
(4-methylphenyl)sulfonylurea;urea
CID 160676948
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
2-(4-methylphenyl)-2-oxo-N,N-bis(prop-2-enyl)acetamide
CID 78843339
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea (CID 4628428) is 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea is C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea?
The InChIKey is WJAAVMYBGVEWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-10-16(11-5-2)14(17)15-20(18,19)13-8-6-12(3)7-9-13/h4-9H,1-2,10-11H2,3H3,(H,15,17).
What are the key properties of 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea?
3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea has a molecular weight of 294.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1,1-bis(prop-2-enyl)urea is sourced from PubChem (CID 4628428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).