3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C21H21F6N3O6S — CID 146053999

IUPAC3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4S.C2HF3O2/c1-30(28,29)23-16-11-13(18(26)27)5-6-17(16)25-9-7-24(8-10-25)15-4-2-3-14(12-15)19(20,21)22;3-2(4,5)1(6)7/h2-6,11-12,23H,7-10H2,1H3,(H,26,27);(H,6,7)
InChIKeyMEFDWTJTVINLRJ-UHFFFAOYSA-N
MW557.47 g/mol
LogP3.73
Rot. Bonds5

About 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146053999) has the molecular formula C21H21F6N3O6S and a molecular weight of 557.47 g/mol. Its IUPAC name is 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146053999
Molecular FormulaC21H21F6N3O6S
Molecular Weight557.47 g/mol
Exact Mass557.11
IUPAC Name3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4S.C2HF3O2/c1-30(28,29)23-16-11-13(18(26)27)5-6-17(16)25-9-7-24(8-10-25)15-4-2-3-14(12-15)19(20,21)22;3-2(4,5)1(6)7/h2-6,11-12,23H,7-10H2,1H3,(H,26,27);(H,6,7)
InChIKeyMEFDWTJTVINLRJ-UHFFFAOYSA-N
XLogP3.73
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetamido-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
CID 20930241
N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]phenyl]methanesulfonamide;hydrochloride
CID 67999107
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(methanesulfonamido)benzoic acid;2,2,2-trifluoroacetic acid
CID 146054218
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054116
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
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[(3,4-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054090
N-[2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
CID 91471972
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46291720
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
N-[3-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46772565

Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146053999) is 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is CS(=O)(=O)Nc1cc(C(=O)O)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MEFDWTJTVINLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S.C2HF3O2/c1-30(28,29)23-16-11-13(18(26)27)5-6-17(16)25-9-7-24(8-10-25)15-4-2-3-14(12-15)19(20,21)22;3-2(4,5)1(6)7/h2-6,11-12,23H,7-10H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 557.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146053999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).