3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid

C22H27ClF3N3O7S — CID 146055986

IUPAC3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CCN(C)C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26ClN3O5S.C2HF3O2/c1-5-24(11-10-23(2)3)18-8-6-14(20(25)26)12-17(18)22-30(27,28)15-7-9-19(29-4)16(21)13-15;3-2(4,5)1(6)7/h6-9,12-13,22H,5,10-11H2,1-4H3,(H,25,26);(H,6,7)
InChIKeyXFDWMCQDMSCFMR-UHFFFAOYSA-N
MW569.99 g/mol
LogP3.87
Rot. Bonds10

About 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid

3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146055986) has the molecular formula C22H27ClF3N3O7S and a molecular weight of 569.99 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146055986
Molecular FormulaC22H27ClF3N3O7S
Molecular Weight569.99 g/mol
Exact Mass569.12
IUPAC Name3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN(CCN(C)C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26ClN3O5S.C2HF3O2/c1-5-24(11-10-23(2)3)18-8-6-14(20(25)26)12-17(18)22-30(27,28)15-7-9-19(29-4)16(21)13-15;3-2(4,5)1(6)7/h6-9,12-13,22H,5,10-11H2,1-4H3,(H,25,26);(H,6,7)
InChIKeyXFDWMCQDMSCFMR-UHFFFAOYSA-N
XLogP3.87
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.99
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292396
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
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
4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146056054
3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053984
N-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 113093841
5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055519
4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055811
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146055986) is 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN(CCN(C)C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XFDWMCQDMSCFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O5S.C2HF3O2/c1-5-24(11-10-23(2)3)18-8-6-14(20(25)26)12-17(18)22-30(27,28)15-7-9-19(29-4)16(21)13-15;3-2(4,5)1(6)7/h6-9,12-13,22H,5,10-11H2,1-4H3,(H,25,26);(H,6,7).
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid?
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 569.99 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-[2-(dimethylamino)ethyl-ethylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146055986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).