4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole

C14H16N2O4S — CID 126828704

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
SMILESCn1cc(CCS(=O)(=O)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H16N2O4S/c1-16-10-11(9-15-16)4-7-21(17,18)12-2-3-13-14(8-12)20-6-5-19-13/h2-3,8-10H,4-7H2,1H3
InChIKeyYWRXWQOWOVJMHL-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.21
Rot. Bonds4

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole

4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole (PubChem CID 126828704) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
PubChem CID126828704
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
SMILESCn1cc(CCS(=O)(=O)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C14H16N2O4S/c1-16-10-11(9-15-16)4-7-21(17,18)12-2-3-13-14(8-12)20-6-5-19-13/h2-3,8-10H,4-7H2,1H3
InChIKeyYWRXWQOWOVJMHL-UHFFFAOYSA-N
XLogP1.21
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
CID 126828702
4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropan-1-amine
CID 64644872
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole
CID 146040358
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958883
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole (CID 126828704) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole is Cn1cc(CCS(=O)(=O)c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole?
The InChIKey is YWRXWQOWOVJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16-10-11(9-15-16)4-7-21(17,18)12-2-3-13-14(8-12)20-6-5-19-13/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole has a molecular weight of 308.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole is sourced from PubChem (CID 126828704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).