2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid

C35H29NO5S — CID 68978627

IUPAC2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid
SMILESO=C(O)C(NS(=O)(=O)C1(c2c(Cc3ccccc3)oc3ccccc23)C=CC(c2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C35H29NO5S/c37-34(38)33(28-16-8-3-9-17-28)36-42(39,40)35(22-20-27(21-23-35)26-14-6-2-7-15-26)32-29-18-10-11-19-30(29)41-31(32)24-25-12-4-1-5-13-25/h1-23,27,33,36H,24H2,(H,37,38)
InChIKeyBNYBOJQIZUHXAH-UHFFFAOYSA-N
MW575.69 g/mol
LogP6.87
Rot. Bonds9

About 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid

2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid (PubChem CID 68978627) has the molecular formula C35H29NO5S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid
PubChem CID68978627
Molecular FormulaC35H29NO5S
Molecular Weight575.69 g/mol
Exact Mass575.18
IUPAC Name2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid
SMILESO=C(O)C(NS(=O)(=O)C1(c2c(Cc3ccccc3)oc3ccccc23)C=CC(c2ccccc2)C=C1)c1ccccc1
InChIInChI=1S/C35H29NO5S/c37-34(38)33(28-16-8-3-9-17-28)36-42(39,40)35(22-20-27(21-23-35)26-14-6-2-7-15-26)32-29-18-10-11-19-30(29)41-31(32)24-25-12-4-1-5-13-25/h1-23,27,33,36H,24H2,(H,37,38)
InChIKeyBNYBOJQIZUHXAH-UHFFFAOYSA-N
XLogP6.87
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid?
The IUPAC name of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid (CID 68978627) is 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid is O=C(O)C(NS(=O)(=O)C1(c2c(Cc3ccccc3)oc3ccccc23)C=CC(c2ccccc2)C=C1)c1ccccc1.
What is the InChIKey of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid?
The InChIKey is BNYBOJQIZUHXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO5S/c37-34(38)33(28-16-8-3-9-17-28)36-42(39,40)35(22-20-27(21-23-35)26-14-6-2-7-15-26)32-29-18-10-11-19-30(29)41-31(32)24-25-12-4-1-5-13-25/h1-23,27,33,36H,24H2,(H,37,38).
What are the key properties of 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid?
2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid has a molecular weight of 575.69 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-benzyl-1-benzofuran-3-yl)-4-phenylcyclohexa-2,5-dien-1-yl]sulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 68978627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).