N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide

C26H31BClNO4S — CID 90201910

IUPACN-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOB(OC)c1ccc(CN(CCc2cccc(Cl)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C26H31BClNO4S/c1-19-15-20(2)26(21(3)16-19)34(30,31)29(14-13-22-7-6-8-25(28)17-22)18-23-9-11-24(12-10-23)27(32-4)33-5/h6-12,15-17H,13-14,18H2,1-5H3
InChIKeyYHVSRJLOPDYCGH-UHFFFAOYSA-N
MW499.87 g/mol
LogP4.69
Rot. Bonds10

About N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 90201910) has the molecular formula C26H31BClNO4S and a molecular weight of 499.87 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID90201910
Molecular FormulaC26H31BClNO4S
Molecular Weight499.87 g/mol
Exact Mass499.18
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOB(OC)c1ccc(CN(CCc2cccc(Cl)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C26H31BClNO4S/c1-19-15-20(2)26(21(3)16-19)34(30,31)29(14-13-22-7-6-8-25(28)17-22)18-23-9-11-24(12-10-23)27(32-4)33-5/h6-12,15-17H,13-14,18H2,1-5H3
InChIKeyYHVSRJLOPDYCGH-UHFFFAOYSA-N
XLogP4.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.87
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide (CID 90201910) is N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide is COB(OC)c1ccc(CN(CCc2cccc(Cl)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is YHVSRJLOPDYCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BClNO4S/c1-19-15-20(2)26(21(3)16-19)34(30,31)29(14-13-22-7-6-8-25(28)17-22)18-23-9-11-24(12-10-23)27(32-4)33-5/h6-12,15-17H,13-14,18H2,1-5H3.
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 499.87 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-N-[(4-dimethoxyboranylphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 90201910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).