1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea

C13H16N2O3S — CID 71994484

IUPAC1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S/c1-3-9-14-13(16)15-10-8-11-4-6-12(7-5-11)19(2,17)18/h1,4-7H,8-10H2,2H3,(H2,14,15,16)
InChIKeyMPWCJYDQHLUWGO-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.56
Rot. Bonds5

About 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea

1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea (PubChem CID 71994484) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea
PubChem CID71994484
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16N2O3S/c1-3-9-14-13(16)15-10-8-11-4-6-12(7-5-11)19(2,17)18/h1,4-7H,8-10H2,2H3,(H2,14,15,16)
InChIKeyMPWCJYDQHLUWGO-UHFFFAOYSA-N
XLogP0.56
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 110790600
2-chloro-2,2-difluoro-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 91661460
4-ethyl-N-[2-(4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 100642135
2-(4-methylsulfonylphenoxy)-N-prop-2-ynylpropanamide
CID 47145088
2-[2-(4-methylsulfonylphenyl)ethylamino]acetamide
CID 115260140
N-[2-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide
CID 110795964
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 110790612
1-(2-methoxyethoxymethyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108894482
1,1,2-trimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614319
2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-2-amine
CID 96676880
N-[2-(4-methylsulfonylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 110790622
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 118398414

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea (CID 71994484) is 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea is C#CCNC(=O)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea?
The InChIKey is MPWCJYDQHLUWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-9-14-13(16)15-10-8-11-4-6-12(7-5-11)19(2,17)18/h1,4-7H,8-10H2,2H3,(H2,14,15,16).
What are the key properties of 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea?
1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea has a molecular weight of 280.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylphenyl)ethyl]-3-prop-2-ynylurea is sourced from PubChem (CID 71994484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).