3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid

C21H21N3O4S — CID 25040269

IUPAC3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H21N3O4S/c1-13-4-5-16(21(25)26)11-20(13)23-12-17-10-14(2)24(15(17)3)18-6-8-19(9-7-18)29(22,27)28/h4-12H,1-3H3,(H,25,26)(H2,22,27,28)/b23-12+
InChIKeyDUMNLVXHAVJCGM-FSJBWODESA-N
MW411.48 g/mol
LogP3.50
Rot. Bonds5

About 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid

3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid (PubChem CID 25040269) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid
PubChem CID25040269
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H21N3O4S/c1-13-4-5-16(21(25)26)11-20(13)23-12-17-10-14(2)24(15(17)3)18-6-8-19(9-7-18)29(22,27)28/h4-12H,1-3H3,(H,25,26)(H2,22,27,28)/b23-12+
InChIKeyDUMNLVXHAVJCGM-FSJBWODESA-N
XLogP3.50
TPSA114.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid (CID 25040269) is 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid?
The InChIKey is DUMNLVXHAVJCGM-FSJBWODESA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-4-5-16(21(25)26)11-20(13)23-12-17-10-14(2)24(15(17)3)18-6-8-19(9-7-18)29(22,27)28/h4-12H,1-3H3,(H,25,26)(H2,22,27,28)/b23-12+.
What are the key properties of 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid?
3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 25040269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).