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

C37H44N6O6S — CID 67164979

IUPACN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)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)c2ccccc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C37H44N6O6S/c1-5-49-32-11-7-6-10-29(32)37(39-36(45)42-18-16-28(17-19-42)41-22-20-40(21-23-41)26(2)3)30-24-27(25-38)14-15-31(30)43(35(37)44)50(46,47)34-13-9-8-12-33(34)48-4/h6-15,24,26,28H,5,16-23H2,1-4H3,(H,39,45)
InChIKeyFXMWOHYCFBTJCF-UHFFFAOYSA-N
MW700.86 g/mol
LogP4.14
Rot. Bonds9

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

N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67164979) has the molecular formula C37H44N6O6S and a molecular weight of 700.86 g/mol. Its IUPAC name is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)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-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID67164979
Molecular FormulaC37H44N6O6S
Molecular Weight700.86 g/mol
Exact Mass700.30
IUPAC NameN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)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)c2ccccc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C37H44N6O6S/c1-5-49-32-11-7-6-10-29(32)37(39-36(45)42-18-16-28(17-19-42)41-22-20-40(21-23-41)26(2)3)30-24-27(25-38)14-15-31(30)43(35(37)44)50(46,47)34-13-9-8-12-33(34)48-4/h6-15,24,26,28H,5,16-23H2,1-4H3,(H,39,45)
InChIKeyFXMWOHYCFBTJCF-UHFFFAOYSA-N
XLogP4.14
TPSA135.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 67160560
N-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide
CID 67160357
N-[6-cyano-3-(2-ethoxy-3-pyridinyl)-5-fluoro-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)piperazine-1-carboxamide
CID 42634729
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxamide;N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
CID 90421847
N-[5-cyano-1-(2-ethoxy-4-methoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
CID 90309662
N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 67165058
N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
CID 67164899
N-[5-cyano-1-(2-ethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-piperidin-4-ylpiperidine-1-carboxamide
CID 67161314
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175389
N-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide
CID 67160067
N-[(3R)-5-cyano-1-(4-cyanophenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-propan-2-ylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514250
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514137

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)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-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide (CID 67164979) is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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)c2ccccc2OC)c2ccc(C#N)cc21.
What is the InChIKey of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is FXMWOHYCFBTJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O6S/c1-5-49-32-11-7-6-10-29(32)37(39-36(45)42-18-16-28(17-19-42)41-22-20-40(21-23-41)26(2)3)30-24-27(25-38)14-15-31(30)43(35(37)44)50(46,47)34-13-9-8-12-33(34)48-4/h6-15,24,26,28H,5,16-23H2,1-4H3,(H,39,45).
What are the key properties of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide?
N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 700.86 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propan-2-ylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67164979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).