2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran

C22H18N2O5S2 — CID 173483595

IUPAC2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran
SMILESNS(=O)(=O)c1ccccc1N(C=Cc1ccc(-c2cc3ccccc3o2)cc1)S(=O)O
InChIInChI=1S/C22H18N2O5S2/c23-31(27,28)22-8-4-2-6-19(22)24(30(25)26)14-13-16-9-11-17(12-10-16)21-15-18-5-1-3-7-20(18)29-21/h1-15H,(H,25,26)(H2,23,27,28)
InChIKeyWEIDSZKXJPIDDH-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.36
Rot. Bonds6

About 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran

2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran (PubChem CID 173483595) has the molecular formula C22H18N2O5S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran.

Molecular Properties

Compound Name2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran
PubChem CID173483595
Molecular FormulaC22H18N2O5S2
Molecular Weight454.53 g/mol
Exact Mass454.07
IUPAC Name2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran
SMILESNS(=O)(=O)c1ccccc1N(C=Cc1ccc(-c2cc3ccccc3o2)cc1)S(=O)O
InChIInChI=1S/C22H18N2O5S2/c23-31(27,28)22-8-4-2-6-19(22)24(30(25)26)14-13-16-9-11-17(12-10-16)21-15-18-5-1-3-7-20(18)29-21/h1-15H,(H,25,26)(H2,23,27,28)
InChIKeyWEIDSZKXJPIDDH-UHFFFAOYSA-N
XLogP4.36
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran?
The IUPAC name of 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran (CID 173483595) is 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran.
What is the SMILES notation for 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran?
The canonical SMILES for 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran is NS(=O)(=O)c1ccccc1N(C=Cc1ccc(-c2cc3ccccc3o2)cc1)S(=O)O.
What is the InChIKey of 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran?
The InChIKey is WEIDSZKXJPIDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S2/c23-31(27,28)22-8-4-2-6-19(22)24(30(25)26)14-13-16-9-11-17(12-10-16)21-15-18-5-1-3-7-20(18)29-21/h1-15H,(H,25,26)(H2,23,27,28).
What are the key properties of 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran?
2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran has a molecular weight of 454.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-sulfamoyl-N-sulfinoanilino)ethenyl]phenyl]-1-benzofuran is sourced from PubChem (CID 173483595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).