2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid

C22H25NO6S — CID 67669461

IUPAC2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cccc2c1OC1CC(O)C(CNS(=O)(=O)Cc3ccccc3)C21
InChIInChI=1S/C22H25NO6S/c1-13(22(25)26)15-8-5-9-16-20-17(18(24)10-19(20)29-21(15)16)11-23-30(27,28)12-14-6-3-2-4-7-14/h2-9,13,17-20,23-24H,10-12H2,1H3,(H,25,26)
InChIKeyKXSQJKVCSNGQLP-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.22
Rot. Bonds7

About 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid

2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (PubChem CID 67669461) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
PubChem CID67669461
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cccc2c1OC1CC(O)C(CNS(=O)(=O)Cc3ccccc3)C21
InChIInChI=1S/C22H25NO6S/c1-13(22(25)26)15-8-5-9-16-20-17(18(24)10-19(20)29-21(15)16)11-23-30(27,28)12-14-6-3-2-4-7-14/h2-9,13,17-20,23-24H,10-12H2,1H3,(H,25,26)
InChIKeyKXSQJKVCSNGQLP-UHFFFAOYSA-N
XLogP2.22
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The IUPAC name of 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid (CID 67669461) is 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The canonical SMILES for 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is CC(C(=O)O)c1cccc2c1OC1CC(O)C(CNS(=O)(=O)Cc3ccccc3)C21.
What is the InChIKey of 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
The InChIKey is KXSQJKVCSNGQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-13(22(25)26)15-8-5-9-16-20-17(18(24)10-19(20)29-21(15)16)11-23-30(27,28)12-14-6-3-2-4-7-14/h2-9,13,17-20,23-24H,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid?
2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid has a molecular weight of 431.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(benzylsulfonylamino)methyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 67669461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).