3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid

C17H19NO6S — CID 1263683

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C17H19NO6S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-25(21,22)14-5-3-4-13(11-14)17(19)20/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20)
InChIKeyKFXRJLCUOYZYCO-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.92
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid

3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid (PubChem CID 1263683) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
PubChem CID1263683
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C17H19NO6S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-25(21,22)14-5-3-4-13(11-14)17(19)20/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20)
InChIKeyKFXRJLCUOYZYCO-UHFFFAOYSA-N
XLogP1.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(3,4-Dimethoxyphenyl)ethyl)benzenesulfonamide
CID 748770
3,4-Dimethoxy-beta-[[(4-methylphenyl)sulfonyl]amino]benzenepropanoic acid
CID 651622
3-(4-Ethoxy-3-methoxyphenyl)-3-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 3237468
3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]benzoic acid
CID 3292097
3-(((1,3-Dioxaindan-5-yl)methyl)sulfamoyl)benzoic acid
CID 2412063
3-(3-{[(3-Carboxypropyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 1611610
3-[2-(3-Phenoxyphenyl)ethylsulfamoyl]benzoic acid
CID 71460745
3-[2-(3-Methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 71462466
4-(1,3-Benzodioxol-5-ylmethylsulfamoyl)benzoic acid
CID 872598
3-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoic acid
CID 16260150
4-(N-benzyl-N-(3,4-dimethoxybenzyl)sulfamoyl)benzoic acid
CID 25207451
4-(((4-(2-Methoxyphenoxy)phenyl)sulfonamido)methyl)benzoic acid
CID 44669135

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid (CID 1263683) is 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid is COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
The InChIKey is KFXRJLCUOYZYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-25(21,22)14-5-3-4-13(11-14)17(19)20/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid?
3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 1263683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).