[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate

C21H24N2O5S — CID 7536863

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C21H24N2O5S/c1-2-11-22-29(26,27)19-8-4-7-17(13-19)21(25)28-14-20(24)23-18-10-9-15-5-3-6-16(15)12-18/h4,7-10,12-13,22H,2-3,5-6,11,14H2,1H3,(H,23,24)
InChIKeyBUSJRJDZLJYNBR-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.66
Rot. Bonds8

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate (PubChem CID 7536863) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
PubChem CID7536863
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
SMILESCCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C21H24N2O5S/c1-2-11-22-29(26,27)19-8-4-7-17(13-19)21(25)28-14-20(24)23-18-10-9-15-5-3-6-16(15)12-18/h4,7-10,12-13,22H,2-3,5-6,11,14H2,1H3,(H,23,24)
InChIKeyBUSJRJDZLJYNBR-UHFFFAOYSA-N
XLogP2.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732442
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-ethylbenzoate
CID 7775505
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537050
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(propylsulfamoyl)benzoate
CID 9330273
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 18276004
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 8006710
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 9330312
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413832

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate (CID 7536863) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate is CCCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)c1.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
The InChIKey is BUSJRJDZLJYNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-11-22-29(26,27)19-8-4-7-17(13-19)21(25)28-14-20(24)23-18-10-9-15-5-3-6-16(15)12-18/h4,7-10,12-13,22H,2-3,5-6,11,14H2,1H3,(H,23,24).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate is sourced from PubChem (CID 7536863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).