N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide

C36H41FN6O5S — CID 67164603

IUPACN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C36H41FN6O5S/c1-4-48-32-11-7-5-9-28(32)36(39-35(45)42-17-15-27(16-18-42)41-21-19-40(20-22-41)25(2)3)29-23-26(24-38)13-14-31(29)43(34(36)44)49(46,47)33-12-8-6-10-30(33)37/h5-14,23,25,27H,4,15-22H2,1-3H3,(H,39,45)
InChIKeyXWNKKXGVKCTPNN-UHFFFAOYSA-N
MW688.83 g/mol
LogP4.28
Rot. Bonds8

About N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide

N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67164603) has the molecular formula C36H41FN6O5S and a molecular weight of 688.83 g/mol. Its IUPAC name is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID67164603
Molecular FormulaC36H41FN6O5S
Molecular Weight688.83 g/mol
Exact Mass688.28
IUPAC NameN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C36H41FN6O5S/c1-4-48-32-11-7-5-9-28(32)36(39-35(45)42-17-15-27(16-18-42)41-21-19-40(20-22-41)25(2)3)29-23-26(24-38)13-14-31(29)43(34(36)44)49(46,47)33-12-8-6-10-30(33)37/h5-14,23,25,27H,4,15-22H2,1-3H3,(H,39,45)
InChIKeyXWNKKXGVKCTPNN-UHFFFAOYSA-N
XLogP4.28
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide (CID 67164603) is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide is CCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(C(C)C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21.
What is the InChIKey of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is XWNKKXGVKCTPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O5S/c1-4-48-32-11-7-5-9-28(32)36(39-35(45)42-17-15-27(16-18-42)41-21-19-40(20-22-41)25(2)3)29-23-26(24-38)13-14-31(29)43(34(36)44)49(46,47)33-12-8-6-10-30(33)37/h5-14,23,25,27H,4,15-22H2,1-3H3,(H,39,45).
What are the key properties of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide?
N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67164603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).