5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid

C15H19NO6S — CID 166264354

IUPAC5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CC=CC2(C)C)cc(C(=O)O)c1OC
InChIInChI=1S/C15H19NO6S/c1-15(2)6-5-7-16(15)23(19,20)10-8-11(14(17)18)13(22-4)12(9-10)21-3/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyMEVGYEOSPOQYAF-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.74
Rot. Bonds5

About 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid

5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid (PubChem CID 166264354) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
PubChem CID166264354
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)N2CC=CC2(C)C)cc(C(=O)O)c1OC
InChIInChI=1S/C15H19NO6S/c1-15(2)6-5-7-16(15)23(19,20)10-8-11(14(17)18)13(22-4)12(9-10)21-3/h5-6,8-9H,7H2,1-4H3,(H,17,18)
InChIKeyMEVGYEOSPOQYAF-UHFFFAOYSA-N
XLogP1.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid
CID 136578087
2,3-dimethoxy-5-(3-methylbut-2-enylsulfonyl)benzoic acid
CID 43316916
2,3-dimethoxy-5-(3-methoxypropylsulfonyl)benzoic acid
CID 60925113
5-[2-(dimethylamino)ethylsulfonyl]-2,3-dimethoxybenzoic acid
CID 43316900
2,3-dimethoxy-5-(3-methylbut-3-enylsulfonyl)benzoic acid
CID 114472944
5-(3-amino-3-oxopropyl)sulfonyl-2,3-dimethoxybenzoic acid
CID 43316894
3-methoxy-2-methyl-5-piperidin-1-ylsulfonylbenzoic acid
CID 20505890
5-[(3,4-difluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
CID 56808928
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
5-(1-aminocyclopentyl)-2,3-dimethoxybenzoic acid
CID 117416999

Frequently Asked Questions

What is the IUPAC name of 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid (CID 166264354) is 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid is COc1cc(S(=O)(=O)N2CC=CC2(C)C)cc(C(=O)O)c1OC.
What is the InChIKey of 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
The InChIKey is MEVGYEOSPOQYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-15(2)6-5-7-16(15)23(19,20)10-8-11(14(17)18)13(22-4)12(9-10)21-3/h5-6,8-9H,7H2,1-4H3,(H,17,18).
What are the key properties of 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid?
5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid has a molecular weight of 341.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,5-dimethyl-2H-pyrrol-1-yl)sulfonyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 166264354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).