1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione

C20H23NO6S — CID 150312430

IUPAC1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)CC(=O)COC2CCCCO2)cc1
InChIInChI=1S/C20H23NO6S/c1-15-7-9-17(10-8-15)28(24,25)21-11-4-5-18(21)19(23)13-16(22)14-27-20-6-2-3-12-26-20/h4-5,7-11,20H,2-3,6,12-14H2,1H3
InChIKeyGLXHTANZMAJFPE-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.72
Rot. Bonds8

About 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione

1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione (PubChem CID 150312430) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione
PubChem CID150312430
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)CC(=O)COC2CCCCO2)cc1
InChIInChI=1S/C20H23NO6S/c1-15-7-9-17(10-8-15)28(24,25)21-11-4-5-18(21)19(23)13-16(22)14-27-20-6-2-3-12-26-20/h4-5,7-11,20H,2-3,6,12-14H2,1H3
InChIKeyGLXHTANZMAJFPE-UHFFFAOYSA-N
XLogP2.72
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-(oxan-2-yloxy)ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 137379114
[1-(benzenesulfonyl)pyrrol-2-yl]-(4-methylphenyl)methanone
CID 22928710
1-(4-methylphenyl)sulfonyl-5-[3-(oxan-2-yloxy)-1-phenylpropyl]-3,4-dihydro-2H-pyridine
CID 12024803
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate
CID 132578791
1-naphthalen-2-yl-2-(oxan-2-yloxy)ethanone
CID 10945509

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione (CID 150312430) is 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione is Cc1ccc(S(=O)(=O)n2cccc2C(=O)CC(=O)COC2CCCCO2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione?
The InChIKey is GLXHTANZMAJFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-15-7-9-17(10-8-15)28(24,25)21-11-4-5-18(21)19(23)13-16(22)14-27-20-6-2-3-12-26-20/h4-5,7-11,20H,2-3,6,12-14H2,1H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione?
1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione has a molecular weight of 405.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-4-(oxan-2-yloxy)butane-1,3-dione is sourced from PubChem (CID 150312430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).