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

C22H20N2O4S — CID 28534651

IUPAC3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CNS(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-27-22-13-19(10-11-21(22)28-16-17-6-3-2-4-7-17)15-24-29(25,26)20-9-5-8-18(12-20)14-23/h2-13,24H,15-16H2,1H3
InChIKeyULPVXUBVUHUPMI-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.62
Rot. Bonds8

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

3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 28534651) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide
PubChem CID28534651
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CNS(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H20N2O4S/c1-27-22-13-19(10-11-21(22)28-16-17-6-3-2-4-7-17)15-24-29(25,26)20-9-5-8-18(12-20)14-23/h2-13,24H,15-16H2,1H3
InChIKeyULPVXUBVUHUPMI-UHFFFAOYSA-N
XLogP3.62
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 29352136
4-(2-methoxyethoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylbenzenesulfonamide
CID 55639172
3-cyano-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665417
3,4-dimethoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665317
N-[(3-cyanophenyl)methyl]-3-hydroxybenzenesulfonamide
CID 81258729
3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
(E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethenesulfonamide
CID 8802776
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
N-(3-methoxy-4-phenylmethoxyphenyl)benzenesulfonamide
CID 71390494
5-[(4-cyanophenyl)methylsulfamoyl]-2-methoxybenzoic acid
CID 139733693
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 6737244
N-(3-cyanophenyl)sulfonyl-3,4-dimethoxybenzamide
CID 71940242

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide (CID 28534651) is 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide is COc1cc(CNS(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1.
What is the InChIKey of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is ULPVXUBVUHUPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-27-22-13-19(10-11-21(22)28-16-17-6-3-2-4-7-17)15-24-29(25,26)20-9-5-8-18(12-20)14-23/h2-13,24H,15-16H2,1H3.
What are the key properties of 3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide?
3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 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]benzenesulfonamide is sourced from PubChem (CID 28534651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).