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

C21H21NO6S — CID 67667765

IUPAC2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc2c1OC1CC(O)C(NS(=O)(=O)Cc3ccccc3)C21
InChIInChI=1S/C21H21NO6S/c1-12(21(24)25)14-8-5-9-15-18-17(28-20(14)15)10-16(23)19(18)22-29(26,27)11-13-6-3-2-4-7-13/h2-9,16-19,22-23H,1,10-11H2,(H,24,25)
InChIKeyDSMYZTHTEZDVLX-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.88
Rot. Bonds6

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

2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (PubChem CID 67667765) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
PubChem CID67667765
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc2c1OC1CC(O)C(NS(=O)(=O)Cc3ccccc3)C21
InChIInChI=1S/C21H21NO6S/c1-12(21(24)25)14-8-5-9-15-18-17(28-20(14)15)10-16(23)19(18)22-29(26,27)11-13-6-3-2-4-7-13/h2-9,16-19,22-23H,1,10-11H2,(H,24,25)
InChIKeyDSMYZTHTEZDVLX-UHFFFAOYSA-N
XLogP1.88
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (CID 67667765) is 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is C=C(C(=O)O)c1cccc2c1OC1CC(O)C(NS(=O)(=O)Cc3ccccc3)C21.
What is the InChIKey of 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is DSMYZTHTEZDVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-12(21(24)25)14-8-5-9-15-18-17(28-20(14)15)10-16(23)19(18)22-29(26,27)11-13-6-3-2-4-7-13/h2-9,16-19,22-23H,1,10-11H2,(H,24,25).
What are the key properties of 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 415.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzylsulfonylamino)-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67667765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).