[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate

C22H24N2O5S3 — CID 26971051

IUPAC[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C22H24N2O5S3/c1-14-11-17-12-18(32(23,27)28)7-8-19(17)24(14)20(25)13-29-21(26)15-3-5-16(6-4-15)22-30-9-2-10-31-22/h3-8,12,14,22H,2,9-11,13H2,1H3,(H2,23,27,28)/t14-/m1/s1
InChIKeyXAUKVXBEWDSZCF-CQSZACIVSA-N
MW492.64 g/mol
LogP3.34
Rot. Bonds5

About [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate

[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (PubChem CID 26971051) has the molecular formula C22H24N2O5S3 and a molecular weight of 492.64 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
PubChem CID26971051
Molecular FormulaC22H24N2O5S3
Molecular Weight492.64 g/mol
Exact Mass492.08
IUPAC Name[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
SMILESC[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C22H24N2O5S3/c1-14-11-17-12-18(32(23,27)28)7-8-19(17)24(14)20(25)13-29-21(26)15-3-5-16(6-4-15)22-30-9-2-10-31-22/h3-8,12,14,22H,2,9-11,13H2,1H3,(H2,23,27,28)/t14-/m1/s1
InChIKeyXAUKVXBEWDSZCF-CQSZACIVSA-N
XLogP3.34
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 46644162
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46671951
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 55450124
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425525
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 55705022
[2-(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55448927
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803148
[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 27349129
ethyl 4-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 24556093
[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 51567928
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 33404004
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 4879324

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate (CID 26971051) is [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is XAUKVXBEWDSZCF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N2O5S3/c1-14-11-17-12-18(32(23,27)28)7-8-19(17)24(14)20(25)13-29-21(26)15-3-5-16(6-4-15)22-30-9-2-10-31-22/h3-8,12,14,22H,2,9-11,13H2,1H3,(H2,23,27,28)/t14-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate?
[2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 492.64 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 26971051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).