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

C35H39FN6O5S — CID 67164710

IUPACN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C35H39FN6O5S/c1-3-39-19-21-40(22-20-39)26-15-17-41(18-16-26)34(44)38-35(27-9-5-7-11-31(27)47-4-2)28-23-25(24-37)13-14-30(28)42(33(35)43)48(45,46)32-12-8-6-10-29(32)36/h5-14,23,26H,3-4,15-22H2,1-2H3,(H,38,44)
InChIKeyBRMJYVLGQVSCQZ-UHFFFAOYSA-N
MW674.80 g/mol
LogP3.89
Rot. Bonds8

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

N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67164710) has the molecular formula C35H39FN6O5S and a molecular weight of 674.80 g/mol. Its IUPAC name is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID67164710
Molecular FormulaC35H39FN6O5S
Molecular Weight674.80 g/mol
Exact Mass674.27
IUPAC NameN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C35H39FN6O5S/c1-3-39-19-21-40(22-20-39)26-15-17-41(18-16-26)34(44)38-35(27-9-5-7-11-31(27)47-4-2)28-23-25(24-37)13-14-30(28)42(33(35)43)48(45,46)32-12-8-6-10-29(32)36/h5-14,23,26H,3-4,15-22H2,1-2H3,(H,38,44)
InChIKeyBRMJYVLGQVSCQZ-UHFFFAOYSA-N
XLogP3.89
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 53.89
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-ethylpiperazin-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-ethylpiperazin-1-yl)piperidine-1-carboxamide (CID 67164710) is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)piperidine-1-carboxamide is CCOc1ccccc1C1(NC(=O)N2CCC(N3CCN(CC)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-ethylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is BRMJYVLGQVSCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O5S/c1-3-39-19-21-40(22-20-39)26-15-17-41(18-16-26)34(44)38-35(27-9-5-7-11-31(27)47-4-2)28-23-25(24-37)13-14-30(28)42(33(35)43)48(45,46)32-12-8-6-10-29(32)36/h5-14,23,26H,3-4,15-22H2,1-2H3,(H,38,44).
What are the key properties of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide?
N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 674.80 g/mol, XLogP of 3.89, 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-ethylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67164710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).