5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C25H32F3N3O6S — CID 146057807

IUPAC5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O4S.C2HF3O2/c1-4-25-11-13-26(14-12-25)19-7-10-22(21(16-19)23(27)28)24-31(29,30)20-8-5-18(6-9-20)15-17(2)3;3-2(4,5)1(6)7/h5-10,16-17,24H,4,11-15H2,1-3H3,(H,27,28);(H,6,7)
InChIKeyYRWLSONUSQMSRE-UHFFFAOYSA-N
MW559.61 g/mol
LogP4.16
Rot. Bonds8

About 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057807) has the molecular formula C25H32F3N3O6S and a molecular weight of 559.61 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146057807
Molecular FormulaC25H32F3N3O6S
Molecular Weight559.61 g/mol
Exact Mass559.20
IUPAC Name5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O4S.C2HF3O2/c1-4-25-11-13-26(14-12-25)19-7-10-22(21(16-19)23(27)28)24-31(29,30)20-8-5-18(6-9-20)15-17(2)3;3-2(4,5)1(6)7/h5-10,16-17,24H,4,11-15H2,1-3H3,(H,27,28);(H,6,7)
InChIKeyYRWLSONUSQMSRE-UHFFFAOYSA-N
XLogP4.16
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057835
5-(4-cyclohexylpiperazin-1-yl)-2-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057839
2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057857
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175
5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071314
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057807) is 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YRWLSONUSQMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S.C2HF3O2/c1-4-25-11-13-26(14-12-25)19-7-10-22(21(16-19)23(27)28)24-31(29,30)20-8-5-18(6-9-20)15-17(2)3;3-2(4,5)1(6)7/h5-10,16-17,24H,4,11-15H2,1-3H3,(H,27,28);(H,6,7).
What are the key properties of 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 559.61 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).