4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C26H31F3N4O6S — CID 146054175

IUPAC4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CCC#N)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O4S.C2HF3O2/c1-18(2)16-19-4-7-21(8-5-19)33(31,32)26-22-17-20(24(29)30)6-9-23(22)28-14-12-27(13-15-28)11-3-10-25;3-2(4,5)1(6)7/h4-9,17-18,26H,3,11-16H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyMRODPLIJJSNXNZ-UHFFFAOYSA-N
MW584.62 g/mol
LogP4.05
Rot. Bonds9

About 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054175) has the molecular formula C26H31F3N4O6S and a molecular weight of 584.62 g/mol. Its IUPAC name is 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146054175
Molecular FormulaC26H31F3N4O6S
Molecular Weight584.62 g/mol
Exact Mass584.19
IUPAC Name4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CCC#N)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N4O4S.C2HF3O2/c1-18(2)16-19-4-7-21(8-5-19)33(31,32)26-22-17-20(24(29)30)6-9-23(22)28-14-12-27(13-15-28)11-3-10-25;3-2(4,5)1(6)7/h4-9,17-18,26H,3,11-16H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyMRODPLIJJSNXNZ-UHFFFAOYSA-N
XLogP4.05
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.62
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
4-(4-methylpiperidin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 50766889
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
3-[(4-ethylphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid
CID 46291772
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-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(4-propylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146053984
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
CID 46298227
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid
CID 46285219
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054175) is 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N2CCN(CCC#N)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MRODPLIJJSNXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.C2HF3O2/c1-18(2)16-19-4-7-21(8-5-19)33(31,32)26-22-17-20(24(29)30)6-9-23(22)28-14-12-27(13-15-28)11-3-10-25;3-2(4,5)1(6)7/h4-9,17-18,26H,3,11-16H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 584.62 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).