[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate

C25H33N3O7S — CID 67749377

IUPAC[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
SMILESCCCCCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCCC)cc2)cn1
InChIInChI=1S/C25H33N3O7S/c1-3-5-7-17-34-25(31)35-23-14-11-20(18-27-23)24(30)28-36(32,33)21-12-9-19(10-13-21)15-16-26-22(29)8-6-4-2/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,28,30)
InChIKeyYPVSSSAYCFXRTG-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.75
Rot. Bonds14

About [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate

[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate (PubChem CID 67749377) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate.

Molecular Properties

Compound Name[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
PubChem CID67749377
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
SMILESCCCCCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCCC)cc2)cn1
InChIInChI=1S/C25H33N3O7S/c1-3-5-7-17-34-25(31)35-23-14-11-20(18-27-23)24(30)28-36(32,33)21-12-9-19(10-13-21)15-16-26-22(29)8-6-4-2/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,28,30)
InChIKeyYPVSSSAYCFXRTG-UHFFFAOYSA-N
XLogP3.75
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
CID 70210874
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
N-[4-[2-(hexanoylamino)ethyl]phenyl]sulfonylpyridine-3-carboxamide
CID 70214048
[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749317
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate
CID 70212857
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749206
[(2R)-butan-2-yl] 5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54143030
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212202

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate?
The IUPAC name of [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate (CID 67749377) is [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate.
What is the SMILES notation for [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate?
The canonical SMILES for [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate is CCCCCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCCC)cc2)cn1.
What is the InChIKey of [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate?
The InChIKey is YPVSSSAYCFXRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-3-5-7-17-34-25(31)35-23-14-11-20(18-27-23)24(30)28-36(32,33)21-12-9-19(10-13-21)15-16-26-22(29)8-6-4-2/h9-14,18H,3-8,15-17H2,1-2H3,(H,26,29)(H,28,30).
What are the key properties of [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate?
[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate has a molecular weight of 519.62 g/mol, XLogP of 3.75, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate is sourced from PubChem (CID 67749377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).