1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid

C21H21NO8S — CID 23119567

IUPAC1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)O)cc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H21NO8S/c1-27-15-5-7-16(8-6-15)31(25,26)22-12-14(21(23)24)9-17(22)13-10-18(28-2)20(30-4)19(11-13)29-3/h5-12H,1-4H3,(H,23,24)
InChIKeyDTVYSKUMLWWYKO-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.12
Rot. Bonds8

About 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid

1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid (PubChem CID 23119567) has the molecular formula C21H21NO8S and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid
PubChem CID23119567
Molecular FormulaC21H21NO8S
Molecular Weight447.47 g/mol
Exact Mass447.10
IUPAC Name1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(C(=O)O)cc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C21H21NO8S/c1-27-15-5-7-16(8-6-15)31(25,26)22-12-14(21(23)24)9-17(22)13-10-18(28-2)20(30-4)19(11-13)29-3/h5-12H,1-4H3,(H,23,24)
InChIKeyDTVYSKUMLWWYKO-UHFFFAOYSA-N
XLogP3.12
TPSA113.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]benzamide
CID 11260671
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
N-[[5-[1-(4-methylphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-3-pyridinyl]methyl]acetamide
CID 11432621
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
5-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrole-3-carbaldehyde
CID 164883807
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
4-[3-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11462658
[1-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfonyl-6-methoxyindol-3-yl]-(3,4-dimethoxy-5-methylphenyl)methanone
CID 58078834
1-(4-bromophenyl)sulfonyl-3-methoxy-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 42727518

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid (CID 23119567) is 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid is COc1ccc(S(=O)(=O)n2cc(C(=O)O)cc2-c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid?
The InChIKey is DTVYSKUMLWWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8S/c1-27-15-5-7-16(8-6-15)31(25,26)22-12-14(21(23)24)9-17(22)13-10-18(28-2)20(30-4)19(11-13)29-3/h5-12H,1-4H3,(H,23,24).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid?
1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid has a molecular weight of 447.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-5-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 23119567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).