5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide

C23H28N2O7S — CID 123830922

IUPAC5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
SMILESCCC(CC(O)CNS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)NC1c2ccccc2CC1O
InChIInChI=1S/C23H28N2O7S/c1-2-14(23(28)25-22-18-6-4-3-5-15(18)10-19(22)27)9-16(26)12-24-33(29,30)17-7-8-20-21(11-17)32-13-31-20/h3-8,11,14,16,19,22,24,26-27H,2,9-10,12-13H2,1H3,(H,25,28)
InChIKeyCLYFSAUHFUBENB-UHFFFAOYSA-N
MW476.55 g/mol
LogP1.25
Rot. Bonds9

About 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide

5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide (PubChem CID 123830922) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
PubChem CID123830922
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
SMILESCCC(CC(O)CNS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)NC1c2ccccc2CC1O
InChIInChI=1S/C23H28N2O7S/c1-2-14(23(28)25-22-18-6-4-3-5-15(18)10-19(22)27)9-16(26)12-24-33(29,30)17-7-8-20-21(11-17)32-13-31-20/h3-8,11,14,16,19,22,24,26-27H,2,9-10,12-13H2,1H3,(H,25,28)
InChIKeyCLYFSAUHFUBENB-UHFFFAOYSA-N
XLogP1.25
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide (CID 123830922) is 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide is CCC(CC(O)CNS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)NC1c2ccccc2CC1O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
The InChIKey is CLYFSAUHFUBENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7S/c1-2-14(23(28)25-22-18-6-4-3-5-15(18)10-19(22)27)9-16(26)12-24-33(29,30)17-7-8-20-21(11-17)32-13-31-20/h3-8,11,14,16,19,22,24,26-27H,2,9-10,12-13H2,1H3,(H,25,28).
What are the key properties of 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide has a molecular weight of 476.55 g/mol, XLogP of 1.25, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide is sourced from PubChem (CID 123830922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).