[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C22H24N2O7S2 — CID 2997824

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H24N2O7S2/c1-15-11-16-5-2-3-8-20(16)24(15)33(29,30)19-7-4-6-17(12-19)22(26)31-13-21(25)23-18-9-10-32(27,28)14-18/h2-8,12,15,18H,9-11,13-14H2,1H3,(H,23,25)
InChIKeyWFYZBKIKWLFQCZ-UHFFFAOYSA-N
MW492.58 g/mol
LogP1.29
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 2997824) has the molecular formula C22H24N2O7S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
PubChem CID2997824
Molecular FormulaC22H24N2O7S2
Molecular Weight492.58 g/mol
Exact Mass492.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H24N2O7S2/c1-15-11-16-5-2-3-8-20(16)24(15)33(29,30)19-7-4-6-17(12-19)22(26)31-13-21(25)23-18-9-10-32(27,28)14-18/h2-8,12,15,18H,9-11,13-14H2,1H3,(H,23,25)
InChIKeyWFYZBKIKWLFQCZ-UHFFFAOYSA-N
XLogP1.29
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2431124
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CID 2540963
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CID 2545206
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
ethyl 3-({N-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]valyl}amino)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 2997824) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
The InChIKey is WFYZBKIKWLFQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S2/c1-15-11-16-5-2-3-8-20(16)24(15)33(29,30)19-7-4-6-17(12-19)22(26)31-13-21(25)23-18-9-10-32(27,28)14-18/h2-8,12,15,18H,9-11,13-14H2,1H3,(H,23,25).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 492.58 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 2997824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).