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

C23H25ClF4N4O7S — CID 146057875

IUPAC2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClFN4O5S.C2HF3O2/c1-25(2)20(28)13-26-7-9-27(10-8-26)15-4-5-18(16(12-15)21(29)30)24-33(31,32)19-6-3-14(23)11-17(19)22;3-2(4,5)1(6)7/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyRYSGCMYPJRPIOW-UHFFFAOYSA-N
MW612.99 g/mol
LogP2.82
Rot. Bonds7

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

2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057875) has the molecular formula C23H25ClF4N4O7S and a molecular weight of 612.99 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146057875
Molecular FormulaC23H25ClF4N4O7S
Molecular Weight612.99 g/mol
Exact Mass612.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClFN4O5S.C2HF3O2/c1-25(2)20(28)13-26-7-9-27(10-8-26)15-4-5-18(16(12-15)21(29)30)24-33(31,32)19-6-3-14(23)11-17(19)22;3-2(4,5)1(6)7/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyRYSGCMYPJRPIOW-UHFFFAOYSA-N
XLogP2.82
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.99
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057883
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
2-[(2-ethylphenyl)sulfonylamino]-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057857
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-ethylbenzoic acid
CID 10338417
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
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
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
2-[(4-ethoxyphenyl)sulfonylamino]-5-[4-(2-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057835
2-[(2-ethylphenyl)sulfonylamino]-5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 46325222

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057875) is 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)c(C(=O)O)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RYSGCMYPJRPIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O5S.C2HF3O2/c1-25(2)20(28)13-26-7-9-27(10-8-26)15-4-5-18(16(12-15)21(29)30)24-33(31,32)19-6-3-14(23)11-17(19)22;3-2(4,5)1(6)7/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 612.99 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).