2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

C19H17NO6S — CID 16655750

IUPAC2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)O)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO6S/c1-12-2-5-14(6-3-12)27(23,24)20-9-8-15(19(21)22)18(20)13-4-7-16-17(10-13)26-11-25-16/h2-8,10,18H,9,11H2,1H3,(H,21,22)
InChIKeyHAVIXHWTPDDJJN-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.48
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 16655750) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID16655750
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)O)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO6S/c1-12-2-5-14(6-3-12)27(23,24)20-9-8-15(19(21)22)18(20)13-4-7-16-17(10-13)26-11-25-16/h2-8,10,18H,9,11H2,1H3,(H,21,22)
InChIKeyHAVIXHWTPDDJJN-UHFFFAOYSA-N
XLogP2.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 16655996
methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate
CID 56957051
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-4-cyclopentylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155567319
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-(2-methylpropylsulfanyl)piperidine-3-carboxylic acid
CID 155548893
S-ethyl (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831275
S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831223
ethyl 2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 10811049
(3S,4R,6S)-6-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylsulfanylpiperidine-3-carboxylic acid
CID 155548596

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 16655750) is 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC=C(C(=O)O)C2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is HAVIXHWTPDDJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-12-2-5-14(6-3-12)27(23,24)20-9-8-15(19(21)22)18(20)13-4-7-16-17(10-13)26-11-25-16/h2-8,10,18H,9,11H2,1H3,(H,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 16655750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).