[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate

C24H24N4O7S — CID 70213168

IUPAC[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)cn1
InChIInChI=1S/C24H24N4O7S/c1-34-14-13-25-24(31)35-21-12-9-19(16-26-21)23(30)28-36(32,33)20-10-7-18(8-11-20)22(29)27-15-17-5-3-2-4-6-17/h2-12,16H,13-15H2,1H3,(H,25,31)(H,27,29)(H,28,30)
InChIKeyCYCPKDORFHFVJG-UHFFFAOYSA-N
MW512.54 g/mol
LogP1.87
Rot. Bonds10

About [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate

[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate (PubChem CID 70213168) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
PubChem CID70213168
Molecular FormulaC24H24N4O7S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)cn1
InChIInChI=1S/C24H24N4O7S/c1-34-14-13-25-24(31)35-21-12-9-19(16-26-21)23(30)28-36(32,33)20-10-7-18(8-11-20)22(29)27-15-17-5-3-2-4-6-17/h2-12,16H,13-15H2,1H3,(H,25,31)(H,27,29)(H,28,30)
InChIKeyCYCPKDORFHFVJG-UHFFFAOYSA-N
XLogP1.87
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70210869
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70213172
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate
CID 70212857
[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212202
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate (CID 70213168) is [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)cn1.
What is the InChIKey of [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The InChIKey is CYCPKDORFHFVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-34-14-13-25-24(31)35-21-12-9-19(16-26-21)23(30)28-36(32,33)20-10-7-18(8-11-20)22(29)27-15-17-5-3-2-4-6-17/h2-12,16H,13-15H2,1H3,(H,25,31)(H,27,29)(H,28,30).
What are the key properties of [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate has a molecular weight of 512.54 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 70213168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).