5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C26H33F3N4O7S — CID 146057883

IUPAC5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O5S.C2HF3O2/c1-16-12-17(2)23(18(3)13-16)34(32,33)25-21-7-6-19(14-20(21)24(30)31)28-10-8-27(9-11-28)15-22(29)26(4)5;3-2(4,5)1(6)7/h6-7,12-14,25H,8-11,15H2,1-5H3,(H,30,31);(H,6,7)
InChIKeyLCXXSOCAYURKPP-UHFFFAOYSA-N
MW602.63 g/mol
LogP2.95
Rot. Bonds7

About 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057883) has the molecular formula C26H33F3N4O7S and a molecular weight of 602.63 g/mol. Its IUPAC name is 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146057883
Molecular FormulaC26H33F3N4O7S
Molecular Weight602.63 g/mol
Exact Mass602.20
IUPAC Name5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O5S.C2HF3O2/c1-16-12-17(2)23(18(3)13-16)34(32,33)25-21-7-6-19(14-20(21)24(30)31)28-10-8-27(9-11-28)15-22(29)26(4)5;3-2(4,5)1(6)7/h6-7,12-14,25H,8-11,15H2,1-5H3,(H,30,31);(H,6,7)
InChIKeyLCXXSOCAYURKPP-UHFFFAOYSA-N
XLogP2.95
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057875
5-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057888
2-[(4-chlorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50781011
5-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-2-(ethylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146071314
5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46325240
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057857
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057883) is 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)O)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LCXXSOCAYURKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5S.C2HF3O2/c1-16-12-17(2)23(18(3)13-16)34(32,33)25-21-7-6-19(14-20(21)24(30)31)28-10-8-27(9-11-28)15-22(29)26(4)5;3-2(4,5)1(6)7/h6-7,12-14,25H,8-11,15H2,1-5H3,(H,30,31);(H,6,7).
What are the key properties of 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 602.63 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).