3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid

C16H21N3O7S — CID 154911750

IUPAC3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCCn1cnc(C)c1C.O=CO
InChIInChI=1S/C15H19N3O5S.CH2O2/c1-10-11(2)18(9-16-10)7-6-17-24(21,22)14-8-12(15(19)20)4-5-13(14)23-3;2-1-3/h4-5,8-9,17H,6-7H2,1-3H3,(H,19,20);1H,(H,2,3)
InChIKeyMRDSABOTZVBAQD-UHFFFAOYSA-N
MW399.43 g/mol
LogP0.89
Rot. Bonds7

About 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid

3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid (PubChem CID 154911750) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid.

Molecular Properties

Compound Name3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid
PubChem CID154911750
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCCn1cnc(C)c1C.O=CO
InChIInChI=1S/C15H19N3O5S.CH2O2/c1-10-11(2)18(9-16-10)7-6-17-24(21,22)14-8-12(15(19)20)4-5-13(14)23-3;2-1-3/h4-5,8-9,17H,6-7H2,1-3H3,(H,19,20);1H,(H,2,3)
InChIKeyMRDSABOTZVBAQD-UHFFFAOYSA-N
XLogP0.89
TPSA147.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 131889231
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-methoxy-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 115571542
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999
3-[[1-(dimethylamino)cycloheptyl]methylsulfamoyl]-4-methoxybenzoic acid
CID 45422378

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid?
The IUPAC name of 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid (CID 154911750) is 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid.
What is the SMILES notation for 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid?
The canonical SMILES for 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)NCCn1cnc(C)c1C.O=CO.
What is the InChIKey of 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid?
The InChIKey is MRDSABOTZVBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S.CH2O2/c1-10-11(2)18(9-16-10)7-6-17-24(21,22)14-8-12(15(19)20)4-5-13(14)23-3;2-1-3/h4-5,8-9,17H,6-7H2,1-3H3,(H,19,20);1H,(H,2,3).
What are the key properties of 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid?
3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid has a molecular weight of 399.43 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid is sourced from PubChem (CID 154911750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).