3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C24H30F3N3O8S — CID 146053984

IUPAC3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O6S.C2HF3O2/c1-4-9-24-10-12-25(13-11-24)19-7-5-16(22(26)27)14-18(19)23-32(28,29)17-6-8-20(30-2)21(15-17)31-3;3-2(4,5)1(6)7/h5-8,14-15,23H,4,9-13H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyWRXYHCDLNVHTTI-UHFFFAOYSA-N
MW577.58 g/mol
LogP3.37
Rot. Bonds9

About 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053984) has the molecular formula C24H30F3N3O8S and a molecular weight of 577.58 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053984
Molecular FormulaC24H30F3N3O8S
Molecular Weight577.58 g/mol
Exact Mass577.17
IUPAC Name3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O6S.C2HF3O2/c1-4-9-24-10-12-25(13-11-24)19-7-5-16(22(26)27)14-18(19)23-32(28,29)17-6-8-20(30-2)21(15-17)31-3;3-2(4,5)1(6)7/h5-8,14-15,23H,4,9-13H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyWRXYHCDLNVHTTI-UHFFFAOYSA-N
XLogP3.37
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
CID 46291772
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
CID 46291804
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054284
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175
3-[(4-methylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054200
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054090
3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054188
3-(benzenesulfonamido)-4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054236
3-[(5-fluoro-2-piperidin-1-ylphenyl)sulfamoyl]-4-methoxybenzoic acid
CID 73437637
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 146053984) is 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is CCCN1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WRXYHCDLNVHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S.C2HF3O2/c1-4-9-24-10-12-25(13-11-24)19-7-5-16(22(26)27)14-18(19)23-32(28,29)17-6-8-20(30-2)21(15-17)31-3;3-2(4,5)1(6)7/h5-8,14-15,23H,4,9-13H2,1-3H3,(H,26,27);(H,6,7).
What are the key properties of 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?
3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 577.58 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).