[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate

C26H28N4O7S — CID 70214059

IUPAC[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)cn1
InChIInChI=1S/C26H28N4O7S/c1-36-17-16-28-26(33)37-23-14-11-21(18-29-23)25(32)30-38(34,35)22-12-9-20(10-13-22)24(31)27-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-14,18H,5,8,15-17H2,1H3,(H,27,31)(H,28,33)(H,30,32)
InChIKeyJQBXJQBIQZWAMX-UHFFFAOYSA-N
MW540.60 g/mol
LogP2.30
Rot. Bonds12

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

[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate (PubChem CID 70214059) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
PubChem CID70214059
Molecular FormulaC26H28N4O7S
Molecular Weight540.60 g/mol
Exact Mass540.17
IUPAC Name[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
SMILESCOCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)cn1
InChIInChI=1S/C26H28N4O7S/c1-36-17-16-28-26(33)37-23-14-11-21(18-29-23)25(32)30-38(34,35)22-12-9-20(10-13-22)24(31)27-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-14,18H,5,8,15-17H2,1H3,(H,27,31)(H,28,33)(H,30,32)
InChIKeyJQBXJQBIQZWAMX-UHFFFAOYSA-N
XLogP2.30
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 52.30
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-ethoxyethyl)carbamate
CID 70213122
[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70213168
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
[5-[[3-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70210949
5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928149
[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
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The IUPAC name of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate (CID 70214059) is [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The canonical SMILES for [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate is COCCNC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)cn1.
What is the InChIKey of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
The InChIKey is JQBXJQBIQZWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-36-17-16-28-26(33)37-23-14-11-21(18-29-23)25(32)30-38(34,35)22-12-9-20(10-13-22)24(31)27-15-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-14,18H,5,8,15-17H2,1H3,(H,27,31)(H,28,33)(H,30,32).
What are the key properties of [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate?
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate has a molecular weight of 540.60 g/mol, XLogP of 2.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 70214059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).