2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide

C29H30N4O6S — CID 67494016

IUPAC2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@](c3ccccc3OC)(N(C)C(C)C(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C29H30N4O6S/c1-19(27(34)31(2)3)32(4)29(23-9-7-8-10-26(23)39-6)24-17-20(18-30)11-16-25(24)33(28(29)35)40(36,37)22-14-12-21(38-5)13-15-22/h7-17,19H,1-6H3/t19?,29-/m1/s1
InChIKeyRZYLWVQALJMJSN-CFLNXXHPSA-N
MW562.65 g/mol
LogP2.96
Rot. Bonds8

About 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide

2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide (PubChem CID 67494016) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide
PubChem CID67494016
Molecular FormulaC29H30N4O6S
Molecular Weight562.65 g/mol
Exact Mass562.19
IUPAC Name2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@](c3ccccc3OC)(N(C)C(C)C(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C29H30N4O6S/c1-19(27(34)31(2)3)32(4)29(23-9-7-8-10-26(23)39-6)24-17-20(18-30)11-16-25(24)33(28(29)35)40(36,37)22-14-12-21(38-5)13-15-22/h7-17,19H,1-6H3/t19?,29-/m1/s1
InChIKeyRZYLWVQALJMJSN-CFLNXXHPSA-N
XLogP2.96
TPSA120.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate
CID 69371216
[(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
CID 69390393
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
[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
CID 69466326
1-[(3S)-5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 140538253
(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
CID 143257716
[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
CID 87847228
[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
CID 67163620
(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylpropanamide
CID 59867781
(2R)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylpropanamide
CID 59867803
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-3-[(2S)-2-(1,3-oxazol-2-yl)pyrrolidin-1-yl]-2-oxoindole-5-carbonitrile
CID 67443854
N-[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67196152

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide (CID 67494016) is 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide is COc1ccc(S(=O)(=O)N2C(=O)[C@](c3ccccc3OC)(N(C)C(C)C(=O)N(C)C)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide?
The InChIKey is RZYLWVQALJMJSN-CFLNXXHPSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-19(27(34)31(2)3)32(4)29(23-9-7-8-10-26(23)39-6)24-17-20(18-30)11-16-25(24)33(28(29)35)40(36,37)22-14-12-21(38-5)13-15-22/h7-17,19H,1-6H3/t19?,29-/m1/s1.
What are the key properties of 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide?
2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide has a molecular weight of 562.65 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-methylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 67494016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).