[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate

C25H25N3O9S — CID 67749573

IUPAC[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(OC)c(OC)c3)c2)cn1
InChIInChI=1S/C25H25N3O9S/c1-34-20-9-7-16(13-21(20)35-2)11-12-26-23(29)17-5-4-6-19(14-17)38(32,33)28-24(30)18-8-10-22(27-15-18)37-25(31)36-3/h4-10,13-15H,11-12H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyXZILMGBZMYQHHK-UHFFFAOYSA-N
MW543.55 g/mol
LogP2.34
Rot. Bonds10

About [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate

[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate (PubChem CID 67749573) has the molecular formula C25H25N3O9S and a molecular weight of 543.55 g/mol. Its IUPAC name is [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate.

Molecular Properties

Compound Name[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
PubChem CID67749573
Molecular FormulaC25H25N3O9S
Molecular Weight543.55 g/mol
Exact Mass543.13
IUPAC Name[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(OC)c(OC)c3)c2)cn1
InChIInChI=1S/C25H25N3O9S/c1-34-20-9-7-16(13-21(20)35-2)11-12-26-23(29)17-5-4-6-19(14-17)38(32,33)28-24(30)18-8-10-22(27-15-18)37-25(31)36-3/h4-10,13-15H,11-12H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyXZILMGBZMYQHHK-UHFFFAOYSA-N
XLogP2.34
TPSA159.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
[5-[[3-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212124
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54411061
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
[5-[[3-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
CID 67749394
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749326
[5-[[3-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70210949
propyl 5-[[3-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928224
3-[(2-chlorophenyl)sulfamoyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 32735630
5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide
CID 19970568
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212

Frequently Asked Questions

What is the IUPAC name of [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate?
The IUPAC name of [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate (CID 67749573) is [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate.
What is the SMILES notation for [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate?
The canonical SMILES for [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate is COC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2cccc(C(=O)NCCc3ccc(OC)c(OC)c3)c2)cn1.
What is the InChIKey of [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate?
The InChIKey is XZILMGBZMYQHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O9S/c1-34-20-9-7-16(13-21(20)35-2)11-12-26-23(29)17-5-4-6-19(14-17)38(32,33)28-24(30)18-8-10-22(27-15-18)37-25(31)36-3/h4-10,13-15H,11-12H2,1-3H3,(H,26,29)(H,28,30).
What are the key properties of [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate?
[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate has a molecular weight of 543.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate is sourced from PubChem (CID 67749573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).