2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid

C20H18BrNO6S — CID 67667389

IUPAC2-[1-[(4-bromophenyl)sulfonylamino]-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)c3ccc(Br)cc3)C21
InChIInChI=1S/C20H18BrNO6S/c1-10(20(24)25)13-3-2-4-14-17-16(28-19(13)14)9-15(23)18(17)22-29(26,27)12-7-5-11(21)6-8-12/h2-8,15-18,22-23H,1,9H2,(H,24,25)
InChIKeySLHPFALZKBVCLJ-UHFFFAOYSA-N
MW480.34 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid

2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (PubChem CID 67667389) has the molecular formula C20H18BrNO6S and a molecular weight of 480.34 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid
PubChem CID67667389
Molecular FormulaC20H18BrNO6S
Molecular Weight480.34 g/mol
Exact Mass479.00
IUPAC Name2-[1-[(4-bromophenyl)sulfonylamino]-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)c3ccc(Br)cc3)C21
InChIInChI=1S/C20H18BrNO6S/c1-10(20(24)25)13-3-2-4-14-17-16(28-19(13)14)9-15(23)18(17)22-29(26,27)12-7-5-11(21)6-8-12/h2-8,15-18,22-23H,1,9H2,(H,24,25)
InChIKeySLHPFALZKBVCLJ-UHFFFAOYSA-N
XLogP2.50
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 52.50
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-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid (CID 67667389) is 2-[1-[(4-bromophenyl)sulfonylamino]-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-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)sulfonylamino]-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)c3ccc(Br)cc3)C21.
What is the InChIKey of 2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is SLHPFALZKBVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO6S/c1-10(20(24)25)13-3-2-4-14-17-16(28-19(13)14)9-15(23)18(17)22-29(26,27)12-7-5-11(21)6-8-12/h2-8,15-18,22-23H,1,9H2,(H,24,25).
What are the key properties of 2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid?
2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 480.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)sulfonylamino]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67667389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).