4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid

C12H13N3O5S — CID 102694997

IUPAC4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H13N3O5S/c1-20-9-6-8(12(16)17)2-3-10(9)21(18,19)15-7-11-13-4-5-14-11/h2-6,15H,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyLRTCYHSRKOHLFD-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.60
Rot. Bonds6

About 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid

4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid (PubChem CID 102694997) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
PubChem CID102694997
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H13N3O5S/c1-20-9-6-8(12(16)17)2-3-10(9)21(18,19)15-7-11-13-4-5-14-11/h2-6,15H,7H2,1H3,(H,13,14)(H,16,17)
InChIKeyLRTCYHSRKOHLFD-UHFFFAOYSA-N
XLogP0.60
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
3-methoxy-4-(thiophen-3-ylmethylsulfamoyl)benzoic acid
CID 102694888
3-methoxy-4-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 102694688
4-(4-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 106840483
4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695239
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-acetyl-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64529323
4-[(1-hydroxycyclobutyl)methylsulfamoyl]-3-methoxybenzoic acid
CID 102695513
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-methoxy-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 102694633

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid?
The IUPAC name of 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid (CID 102694997) is 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1S(=O)(=O)NCc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid?
The InChIKey is LRTCYHSRKOHLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-20-9-6-8(12(16)17)2-3-10(9)21(18,19)15-7-11-13-4-5-14-11/h2-6,15H,7H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid?
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid has a molecular weight of 311.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid is sourced from PubChem (CID 102694997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).