4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid

C23H23ClN2O5S — CID 50766869

IUPAC4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C23H23ClN2O5S/c1-3-26(15-16-7-5-4-6-8-16)21-11-9-17(23(27)28)13-20(21)25-32(29,30)18-10-12-22(31-2)19(24)14-18/h4-14,25H,3,15H2,1-2H3,(H,27,28)
InChIKeyLTGNYOJOKSDKJO-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.87
Rot. Bonds9

About 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid

4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50766869) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50766869
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C23H23ClN2O5S/c1-3-26(15-16-7-5-4-6-8-16)21-11-9-17(23(27)28)13-20(21)25-32(29,30)18-10-12-22(31-2)19(24)14-18/h4-14,25H,3,15H2,1-2H3,(H,27,28)
InChIKeyLTGNYOJOKSDKJO-UHFFFAOYSA-N
XLogP4.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid with MolForge

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Related Compounds

3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055986
2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766551
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
CID 46291804
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
CID 46292415
4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055811
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
3-chloro-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 961849
N-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 113093841
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-ethyl-N-phenylacetamide
CID 112996961

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid (CID 50766869) is 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid is CCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is LTGNYOJOKSDKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-3-26(15-16-7-5-4-6-8-16)21-11-9-17(23(27)28)13-20(21)25-32(29,30)18-10-12-22(31-2)19(24)14-18/h4-14,25H,3,15H2,1-2H3,(H,27,28).
What are the key properties of 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 474.97 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).