4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

C22H23NO6S2 — CID 1428959

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H23NO6S2/c1-28-20-10-5-16(14-21(20)29-2)11-12-23(15-18-4-3-13-30-18)31(26,27)19-8-6-17(7-9-19)22(24)25/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,25)
InChIKeyJFLXFFWRPZGRNQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.90
Rot. Bonds10

About 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid

4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 1428959) has the molecular formula C22H23NO6S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID1428959
Molecular FormulaC22H23NO6S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C22H23NO6S2/c1-28-20-10-5-16(14-21(20)29-2)11-12-23(15-18-4-3-13-30-18)31(26,27)19-8-6-17(7-9-19)22(24)25/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,25)
InChIKeyJFLXFFWRPZGRNQ-UHFFFAOYSA-N
XLogP3.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 655597
1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1168573
2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004907
4-[benzyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 1169521
2-[(4-chlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4618963
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
CID 100592306
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3314450
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 42698342
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 42695652
3,4-dimethoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733478
1-N-butan-2-yl-4-N-(2-phenylethyl)-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 25037546
4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 90697398

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid (CID 1428959) is 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is JFLXFFWRPZGRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S2/c1-28-20-10-5-16(14-21(20)29-2)11-12-23(15-18-4-3-13-30-18)31(26,27)19-8-6-17(7-9-19)22(24)25/h3-10,13-14H,11-12,15H2,1-2H3,(H,24,25).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid?
4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 1428959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).