3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide

C23H22N2O4S — CID 29352136

IUPAC3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-25(30(26,27)21-10-6-9-19(13-21)15-24)16-20-11-12-22(23(14-20)28-2)29-17-18-7-4-3-5-8-18/h3-14H,16-17H2,1-2H3
InChIKeyYEAQWEFHKWRGHR-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.97
Rot. Bonds8

About 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide

3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 29352136) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
PubChem CID29352136
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
SMILESCOc1cc(CN(C)S(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-25(30(26,27)21-10-6-9-19(13-21)15-24)16-20-11-12-22(23(14-20)28-2)29-17-18-7-4-3-5-8-18/h3-14H,16-17H2,1-2H3
InChIKeyYEAQWEFHKWRGHR-UHFFFAOYSA-N
XLogP3.97
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 28534651
3-cyano-N-[(2-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 9317045
N-[(4-amino-3-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 68839024
N-methyl-N-[(4-nitro-3-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 68840966
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N,2,6-trimethylmorpholine-4-sulfonamide
CID 42936522
4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 16749443
N-[3-(dimethylsulfamoyl)phenyl]-3-methoxy-4-phenylmethoxybenzamide
CID 26654034
N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
CID 47268104
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 42704317

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide (CID 29352136) is 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide is COc1cc(CN(C)S(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1.
What is the InChIKey of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is YEAQWEFHKWRGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-25(30(26,27)21-10-6-9-19(13-21)15-24)16-20-11-12-22(23(14-20)28-2)29-17-18-7-4-3-5-8-18/h3-14H,16-17H2,1-2H3.
What are the key properties of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide?
3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 422.51 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 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 29352136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).