ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate

C24H22FN3O7S — CID 67749474

IUPACethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C24H22FN3O7S/c1-2-34-24(31)35-21-12-7-18(15-27-21)23(30)28-36(32,33)20-10-5-17(6-11-20)22(29)26-14-13-16-3-8-19(25)9-4-16/h3-12,15H,2,13-14H2,1H3,(H,26,29)(H,28,30)
InChIKeyBTSFDTSUTREMSE-UHFFFAOYSA-N
MW515.52 g/mol
LogP2.85
Rot. Bonds9

About ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate

ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate (PubChem CID 67749474) has the molecular formula C24H22FN3O7S and a molecular weight of 515.52 g/mol. Its IUPAC name is ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate.

Molecular Properties

Compound Nameethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
PubChem CID67749474
Molecular FormulaC24H22FN3O7S
Molecular Weight515.52 g/mol
Exact Mass515.12
IUPAC Nameethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C24H22FN3O7S/c1-2-34-24(31)35-21-12-7-18(15-27-21)23(30)28-36(32,33)20-10-5-17(6-11-20)22(29)26-14-13-16-3-8-19(25)9-4-16/h3-12,15H,2,13-14H2,1H3,(H,26,29)(H,28,30)
InChIKeyBTSFDTSUTREMSE-UHFFFAOYSA-N
XLogP2.85
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate with MolForge

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Related Compounds

[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
CID 67749377
[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749317
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
N-[2-(4-fluorophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 27019140
[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
ethyl [5-(naphthalen-2-ylsulfonylcarbamoyl)-2-pyridinyl] carbonate
CID 67749124
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70213172

Frequently Asked Questions

What is the IUPAC name of ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
The IUPAC name of ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate (CID 67749474) is ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate.
What is the SMILES notation for ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
The canonical SMILES for ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cn1.
What is the InChIKey of ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
The InChIKey is BTSFDTSUTREMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O7S/c1-2-34-24(31)35-21-12-7-18(15-27-21)23(30)28-36(32,33)20-10-5-17(6-11-20)22(29)26-14-13-16-3-8-19(25)9-4-16/h3-12,15H,2,13-14H2,1H3,(H,26,29)(H,28,30).
What are the key properties of ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate has a molecular weight of 515.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate is sourced from PubChem (CID 67749474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).