2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide

C44H52N4O8S — CID 11672274

IUPAC2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(=O)(=O)c3c(C)cc(C)cc3C)c2)cc(OC)c1OC
InChIInChI=1S/C44H52N4O8S/c1-28-16-29(2)44(30(3)17-28)57(49,50)48(27-32-18-35(25-45-24-32)33-20-38(51-4)42(55-8)39(21-33)52-5)36-11-14-47(15-12-36)26-31-10-13-46-37(19-31)34-22-40(53-6)43(56-9)41(23-34)54-7/h10,13,16-25,36H,11-12,14-15,26-27H2,1-9H3
InChIKeyWYYDAJZUJWSLIR-UHFFFAOYSA-N
MW796.99 g/mol
LogP7.64
Rot. Bonds15

About 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide

2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 11672274) has the molecular formula C44H52N4O8S and a molecular weight of 796.99 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID11672274
Molecular FormulaC44H52N4O8S
Molecular Weight796.99 g/mol
Exact Mass796.35
IUPAC Name2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide
SMILESCOc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(=O)(=O)c3c(C)cc(C)cc3C)c2)cc(OC)c1OC
InChIInChI=1S/C44H52N4O8S/c1-28-16-29(2)44(30(3)17-28)57(49,50)48(27-32-18-35(25-45-24-32)33-20-38(51-4)42(55-8)39(21-33)52-5)36-11-14-47(15-12-36)26-31-10-13-46-37(19-31)34-22-40(53-6)43(56-9)41(23-34)54-7/h10,13,16-25,36H,11-12,14-15,26-27H2,1-9H3
InChIKeyWYYDAJZUJWSLIR-UHFFFAOYSA-N
XLogP7.64
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide (CID 11672274) is 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide is COc1cc(-c2cncc(CN(C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)S(=O)(=O)c3c(C)cc(C)cc3C)c2)cc(OC)c1OC.
What is the InChIKey of 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is WYYDAJZUJWSLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O8S/c1-28-16-29(2)44(30(3)17-28)57(49,50)48(27-32-18-35(25-45-24-32)33-20-38(51-4)42(55-8)39(21-33)52-5)36-11-14-47(15-12-36)26-31-10-13-46-37(19-31)34-22-40(53-6)43(56-9)41(23-34)54-7/h10,13,16-25,36H,11-12,14-15,26-27H2,1-9H3.
What are the key properties of 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 796.99 g/mol, XLogP of 7.64, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]-N-[1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11672274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).