3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide

C23H31NO7S — CID 21223820

IUPAC3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCS(C)(=O)=O)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO7S/c1-24(23(25)18-13-20(29-3)22(31-5)21(14-18)30-4)15-17(11-12-32(6,26)27)16-7-9-19(28-2)10-8-16/h7-10,13-14,17H,11-12,15H2,1-6H3
InChIKeyKGMQEYNQFOZUAP-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.01
Rot. Bonds11

About 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide

3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide (PubChem CID 21223820) has the molecular formula C23H31NO7S and a molecular weight of 465.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
PubChem CID21223820
Molecular FormulaC23H31NO7S
Molecular Weight465.57 g/mol
Exact Mass465.18
IUPAC Name3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCS(C)(=O)=O)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H31NO7S/c1-24(23(25)18-13-20(29-3)22(31-5)21(14-18)30-4)15-17(11-12-32(6,26)27)16-7-9-19(28-2)10-8-16/h7-10,13-14,17H,11-12,15H2,1-6H3
InChIKeyKGMQEYNQFOZUAP-UHFFFAOYSA-N
XLogP3.01
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 15870529
N-[2-(3,4-dimethoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide
CID 18354489
N-[2-(3,4-dimethylphenyl)-4-hydroxybutyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 18354463
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287953
N-(2-aminopropyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 63755028
N-(3-hydroxybutyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 115673500
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223669
N-[1-(4-fluorophenyl)ethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 51267088
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
1-(6-methoxynaphthalen-2-yl)-3-methylsulfonylpropan-1-ol
CID 65148590
3-methoxy-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 113095830

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide (CID 21223820) is 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide is COc1ccc(C(CCS(C)(=O)=O)CN(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
The InChIKey is KGMQEYNQFOZUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7S/c1-24(23(25)18-13-20(29-3)22(31-5)21(14-18)30-4)15-17(11-12-32(6,26)27)16-7-9-19(28-2)10-8-16/h7-10,13-14,17H,11-12,15H2,1-6H3.
What are the key properties of 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide?
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide has a molecular weight of 465.57 g/mol, XLogP of 3.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-4-methylsulfonylbutyl]-N-methylbenzamide is sourced from PubChem (CID 21223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).