3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

C25H30N2O5S — CID 42462945

IUPAC3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccncc2)Cc2ccc(OCC(C)C)cc2)cc1OC
InChIInChI=1S/C25H30N2O5S/c1-19(2)18-32-22-7-5-20(6-8-22)16-27(17-21-11-13-26-14-12-21)33(28,29)23-9-10-24(30-3)25(15-23)31-4/h5-15,19H,16-18H2,1-4H3
InChIKeyPVNVQDOMOBPOJT-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.52
Rot. Bonds11

About 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 42462945) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID42462945
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccncc2)Cc2ccc(OCC(C)C)cc2)cc1OC
InChIInChI=1S/C25H30N2O5S/c1-19(2)18-32-22-7-5-20(6-8-22)16-27(17-21-11-13-26-14-12-21)33(28,29)23-9-10-24(30-3)25(15-23)31-4/h5-15,19H,16-18H2,1-4H3
InChIKeyPVNVQDOMOBPOJT-UHFFFAOYSA-N
XLogP4.52
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]-2-propan-2-ylpyridine-4-sulfonamide
CID 155068946
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176690
N-ethyl-3,4-dimethoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 3785219
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100791352
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544211
2-[4-(diethylsulfamoyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28554472
3,4-dimethoxy-N-[2-[methylsulfonyl(pyridin-4-ylmethyl)amino]ethyl]benzamide
CID 113067429
N-(3,4-dimethoxyphenyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151798

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 42462945) is 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccncc2)Cc2ccc(OCC(C)C)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is PVNVQDOMOBPOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-19(2)18-32-22-7-5-20(6-8-22)16-27(17-21-11-13-26-14-12-21)33(28,29)23-9-10-24(30-3)25(15-23)31-4/h5-15,19H,16-18H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 470.59 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 42462945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).