N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide

C31H23NO3S2 — CID 173251817

IUPACN-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1c(S)cccc1C(c1ccccc1)c1ccccc1)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C31H23NO3S2/c33-37(34,23-18-19-28-26(20-23)24-14-7-8-16-27(24)35-28)32-31-25(15-9-17-29(31)36)30(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-20,30,32,36H
InChIKeyODAOSGCJMCSPSI-UHFFFAOYSA-N
MW521.66 g/mol
LogP7.86
Rot. Bonds6

About N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide

N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide (PubChem CID 173251817) has the molecular formula C31H23NO3S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide
PubChem CID173251817
Molecular FormulaC31H23NO3S2
Molecular Weight521.66 g/mol
Exact Mass521.11
IUPAC NameN-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide
SMILESO=S(=O)(Nc1c(S)cccc1C(c1ccccc1)c1ccccc1)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C31H23NO3S2/c33-37(34,23-18-19-28-26(20-23)24-14-7-8-16-27(24)35-28)32-31-25(15-9-17-29(31)36)30(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-20,30,32,36H
InChIKeyODAOSGCJMCSPSI-UHFFFAOYSA-N
XLogP7.86
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide?
The IUPAC name of N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide (CID 173251817) is N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide.
What is the SMILES notation for N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide?
The canonical SMILES for N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide is O=S(=O)(Nc1c(S)cccc1C(c1ccccc1)c1ccccc1)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide?
The InChIKey is ODAOSGCJMCSPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO3S2/c33-37(34,23-18-19-28-26(20-23)24-14-7-8-16-27(24)35-28)32-31-25(15-9-17-29(31)36)30(21-10-3-1-4-11-21)22-12-5-2-6-13-22/h1-20,30,32,36H.
What are the key properties of N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide?
N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide has a molecular weight of 521.66 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzhydryl-6-sulfanylphenyl)dibenzofuran-2-sulfonamide is sourced from PubChem (CID 173251817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).