N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide

C27H20N2O4S2Se — CID 132522176

IUPACN-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide
SMILESN#Cc1ccc(/C(=C\[Se]c2ccccc2)N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H20N2O4S2Se/c28-20-22-16-18-23(19-17-22)27(21-36-26-14-8-3-9-15-26)29(34(30,31)24-10-4-1-5-11-24)35(32,33)25-12-6-2-7-13-25/h1-19,21H/b27-21+
InChIKeyHSAJECXZFCQYMJ-SZXQPVLSSA-N
MW579.56 g/mol
LogP3.97
Rot. Bonds8

About N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide (PubChem CID 132522176) has the molecular formula C27H20N2O4S2Se and a molecular weight of 579.56 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide
PubChem CID132522176
Molecular FormulaC27H20N2O4S2Se
Molecular Weight579.56 g/mol
Exact Mass580.00
IUPAC NameN-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide
SMILESN#Cc1ccc(/C(=C\[Se]c2ccccc2)N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H20N2O4S2Se/c28-20-22-16-18-23(19-17-22)27(21-36-26-14-8-3-9-15-26)29(34(30,31)24-10-4-1-5-11-24)35(32,33)25-12-6-2-7-13-25/h1-19,21H/b27-21+
InChIKeyHSAJECXZFCQYMJ-SZXQPVLSSA-N
XLogP3.97
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide (CID 132522176) is N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide is N#Cc1ccc(/C(=C\[Se]c2ccccc2)N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide?
The InChIKey is HSAJECXZFCQYMJ-SZXQPVLSSA-N. The full InChI is InChI=1S/C27H20N2O4S2Se/c28-20-22-16-18-23(19-17-22)27(21-36-26-14-8-3-9-15-26)29(34(30,31)24-10-4-1-5-11-24)35(32,33)25-12-6-2-7-13-25/h1-19,21H/b27-21+.
What are the key properties of N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide has a molecular weight of 579.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[(E)-1-(4-cyanophenyl)-2-phenylselanylethenyl]benzenesulfonamide is sourced from PubChem (CID 132522176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).