1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea

C13H16N4O3S — CID 110747701

IUPAC1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCn2cccn2)cc1
InChIInChI=1S/C13H16N4O3S/c1-11-3-5-12(6-4-11)21(19,20)16-13(18)14-8-10-17-9-2-7-15-17/h2-7,9H,8,10H2,1H3,(H2,14,16,18)
InChIKeyJTEKFSPLELPMLK-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.88
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea

1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea (PubChem CID 110747701) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea
PubChem CID110747701
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCn2cccn2)cc1
InChIInChI=1S/C13H16N4O3S/c1-11-3-5-12(6-4-11)21(19,20)16-13(18)14-8-10-17-9-2-7-15-17/h2-7,9H,8,10H2,1H3,(H2,14,16,18)
InChIKeyJTEKFSPLELPMLK-UHFFFAOYSA-N
XLogP0.88
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-methyl-3-(2-pyrazol-1-ylethyl)urea
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1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
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1-phenyl-3-(2-pyrazol-1-ylethyl)urea
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ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
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1-(furan-3-ylmethyl)-3-(4-methylphenyl)sulfonylurea
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea (CID 110747701) is 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea is Cc1ccc(S(=O)(=O)NC(=O)NCCn2cccn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea?
The InChIKey is JTEKFSPLELPMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-11-3-5-12(6-4-11)21(19,20)16-13(18)14-8-10-17-9-2-7-15-17/h2-7,9H,8,10H2,1H3,(H2,14,16,18).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea?
1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea has a molecular weight of 308.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea is sourced from PubChem (CID 110747701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).