ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate

C22H25NO5S — CID 175471699

IUPACethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CC1(C)C(=O)N(C)c2ccccc21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25NO5S/c1-5-28-20(25)22(3,29(26,27)16-11-7-6-8-12-16)15-21(2)17-13-9-10-14-18(17)23(4)19(21)24/h6-14H,5,15H2,1-4H3
InChIKeyFVWYWOZFYPZPJK-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.11
Rot. Bonds6

About ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate

ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate (PubChem CID 175471699) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate
PubChem CID175471699
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(CC1(C)C(=O)N(C)c2ccccc21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H25NO5S/c1-5-28-20(25)22(3,29(26,27)16-11-7-6-8-12-16)15-21(2)17-13-9-10-14-18(17)23(4)19(21)24/h6-14H,5,15H2,1-4H3
InChIKeyFVWYWOZFYPZPJK-UHFFFAOYSA-N
XLogP3.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate (CID 175471699) is ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate is CCOC(=O)C(C)(CC1(C)C(=O)N(C)c2ccccc21)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate?
The InChIKey is FVWYWOZFYPZPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-5-28-20(25)22(3,29(26,27)16-11-7-6-8-12-16)15-21(2)17-13-9-10-14-18(17)23(4)19(21)24/h6-14H,5,15H2,1-4H3.
What are the key properties of ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate?
ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate has a molecular weight of 415.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 175471699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).