[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate

C27H30N4O9S — CID 70210901

IUPAC[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cn1
InChIInChI=1S/C27H30N4O9S/c1-37-15-14-29-27(34)40-24-11-7-20(17-30-24)26(33)31-41(35,36)21-8-5-19(6-9-21)25(32)28-13-12-18-4-10-22(38-2)23(16-18)39-3/h4-11,16-17H,12-15H2,1-3H3,(H,28,32)(H,29,34)(H,31,33)
InChIKeyPNLJHMQFPUDMFC-UHFFFAOYSA-N
MW586.62 g/mol
LogP1.92
Rot. Bonds13

About [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate

[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate (PubChem CID 70210901) has the molecular formula C27H30N4O9S and a molecular weight of 586.62 g/mol. Its IUPAC name is [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
PubChem CID70210901
Molecular FormulaC27H30N4O9S
Molecular Weight586.62 g/mol
Exact Mass586.17
IUPAC Name[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cn1
InChIInChI=1S/C27H30N4O9S/c1-37-15-14-29-27(34)40-24-11-7-20(17-30-24)26(33)31-41(35,36)21-8-5-19(6-9-21)25(32)28-13-12-18-4-10-22(38-2)23(16-18)39-3/h4-11,16-17H,12-15H2,1-3H3,(H,28,32)(H,29,34)(H,31,33)
InChIKeyPNLJHMQFPUDMFC-UHFFFAOYSA-N
XLogP1.92
TPSA171.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide
CID 19970568
[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
CID 67749573
[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70213168
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54411061
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70210869
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
CID 70210874
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70213172

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate (CID 70210901) is [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cn1.
What is the InChIKey of [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The InChIKey is PNLJHMQFPUDMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O9S/c1-37-15-14-29-27(34)40-24-11-7-20(17-30-24)26(33)31-41(35,36)21-8-5-19(6-9-21)25(32)28-13-12-18-4-10-22(38-2)23(16-18)39-3/h4-11,16-17H,12-15H2,1-3H3,(H,28,32)(H,29,34)(H,31,33).
What are the key properties of [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate has a molecular weight of 586.62 g/mol, XLogP of 1.92, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 70210901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).