[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate

C33H27F2N5O6S — CID 66592875

IUPAC[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H27F2N5O6S/c1-2-45-29-6-4-3-5-25(29)33(46-32(42)39-17-15-38(16-18-39)24-11-13-37-14-12-24)26-19-22(21-36)7-9-28(26)40(31(33)41)47(43,44)30-10-8-23(34)20-27(30)35/h3-14,19-20H,2,15-18H2,1H3
InChIKeyUWTHSSXBGPZSCI-UHFFFAOYSA-N
MW659.67 g/mol
LogP4.57
Rot. Bonds7

About [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate

[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate (PubChem CID 66592875) has the molecular formula C33H27F2N5O6S and a molecular weight of 659.67 g/mol. Its IUPAC name is [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate
PubChem CID66592875
Molecular FormulaC33H27F2N5O6S
Molecular Weight659.67 g/mol
Exact Mass659.17
IUPAC Name[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H27F2N5O6S/c1-2-45-29-6-4-3-5-25(29)33(46-32(42)39-17-15-38(16-18-39)24-11-13-37-14-12-24)26-19-22(21-36)7-9-28(26)40(31(33)41)47(43,44)30-10-8-23(34)20-27(30)35/h3-14,19-20H,2,15-18H2,1H3
InChIKeyUWTHSSXBGPZSCI-UHFFFAOYSA-N
XLogP4.57
TPSA133.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.67
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The IUPAC name of [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate (CID 66592875) is [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate is CCOc1ccccc1C1(OC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(F)cc2F)c2ccc(C#N)cc21.
What is the InChIKey of [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The InChIKey is UWTHSSXBGPZSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O6S/c1-2-45-29-6-4-3-5-25(29)33(46-32(42)39-17-15-38(16-18-39)24-11-13-37-14-12-24)26-19-22(21-36)7-9-28(26)40(31(33)41)47(43,44)30-10-8-23(34)20-27(30)35/h3-14,19-20H,2,15-18H2,1H3.
What are the key properties of [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
[5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate has a molecular weight of 659.67 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-1-(2,4-difluorophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 66592875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).