1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea

C13H18N2O5S — CID 110369965

IUPAC1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCC2OCCO2)cc1
InChIInChI=1S/C13H18N2O5S/c1-10-2-4-11(5-3-10)21(17,18)15-13(16)14-7-6-12-19-8-9-20-12/h2-5,12H,6-9H2,1H3,(H2,14,15,16)
InChIKeyBRHOHXNCZXUNDU-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.75
Rot. Bonds5

About 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea

1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 110369965) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID110369965
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NCCC2OCCO2)cc1
InChIInChI=1S/C13H18N2O5S/c1-10-2-4-11(5-3-10)21(17,18)15-13(16)14-7-6-12-19-8-9-20-12/h2-5,12H,6-9H2,1H3,(H2,14,15,16)
InChIKeyBRHOHXNCZXUNDU-UHFFFAOYSA-N
XLogP0.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 40596528
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
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1-[2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
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1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
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1-(4-methylphenyl)sulfonyl-3-(4-sulfanylidenemorpholin-4-ium-2-yl)urea
CID 6337895
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea (CID 110369965) is 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NCCC2OCCO2)cc1.
What is the InChIKey of 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is BRHOHXNCZXUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-2-4-11(5-3-10)21(17,18)15-13(16)14-7-6-12-19-8-9-20-12/h2-5,12H,6-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea?
1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 314.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 110369965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).