methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

C26H21NO8S — CID 53017722

IUPACmethyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H21NO8S/c1-33-26(30)18-10-8-17(9-11-18)22-24(36(31,32)19-5-3-2-4-6-19)23(28)25(29)27(22)14-16-7-12-20-21(13-16)35-15-34-20/h2-13,22,28H,14-15H2,1H3
InChIKeyYUGQKJFRVGUWEH-UHFFFAOYSA-N
MW507.52 g/mol
LogP3.53
Rot. Bonds6

About methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 53017722) has the molecular formula C26H21NO8S and a molecular weight of 507.52 g/mol. Its IUPAC name is methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID53017722
Molecular FormulaC26H21NO8S
Molecular Weight507.52 g/mol
Exact Mass507.10
IUPAC Namemethyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H21NO8S/c1-33-26(30)18-10-8-17(9-11-18)22-24(36(31,32)19-5-3-2-4-6-19)23(28)25(29)27(22)14-16-7-12-20-21(13-16)35-15-34-20/h2-13,22,28H,14-15H2,1H3
InChIKeyYUGQKJFRVGUWEH-UHFFFAOYSA-N
XLogP3.53
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 53017722) is methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is YUGQKJFRVGUWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO8S/c1-33-26(30)18-10-8-17(9-11-18)22-24(36(31,32)19-5-3-2-4-6-19)23(28)25(29)27(22)14-16-7-12-20-21(13-16)35-15-34-20/h2-13,22,28H,14-15H2,1H3.
What are the key properties of methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 507.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 53017722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).