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

C25H24FN3O7S — CID 67749212

IUPAC[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C25H24FN3O7S/c1-16(2)35-25(32)36-22-12-7-19(15-28-22)24(31)29-37(33,34)21-10-5-18(6-11-21)23(30)27-14-13-17-3-8-20(26)9-4-17/h3-12,15-16H,13-14H2,1-2H3,(H,27,30)(H,29,31)
InChIKeyXHRHVFIQQOOZPF-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.24
Rot. Bonds9

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

[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (PubChem CID 67749212) has the molecular formula C25H24FN3O7S and a molecular weight of 529.55 g/mol. Its IUPAC name is [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
PubChem CID67749212
Molecular FormulaC25H24FN3O7S
Molecular Weight529.55 g/mol
Exact Mass529.13
IUPAC Name[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
SMILESCC(C)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C25H24FN3O7S/c1-16(2)35-25(32)36-22-12-7-19(15-28-22)24(31)29-37(33,34)21-10-5-18(6-11-21)23(30)27-14-13-17-3-8-20(26)9-4-17/h3-12,15-16H,13-14H2,1-2H3,(H,27,30)(H,29,31)
InChIKeyXHRHVFIQQOOZPF-UHFFFAOYSA-N
XLogP3.24
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749326
[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749206
[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
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54411061
N-[2-(4-fluorophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 27019140
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The IUPAC name of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (CID 67749212) is [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.
What is the SMILES notation for [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The canonical SMILES for [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is CC(C)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)cn1.
What is the InChIKey of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The InChIKey is XHRHVFIQQOOZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O7S/c1-16(2)35-25(32)36-22-12-7-19(15-28-22)24(31)29-37(33,34)21-10-5-18(6-11-21)23(30)27-14-13-17-3-8-20(26)9-4-17/h3-12,15-16H,13-14H2,1-2H3,(H,27,30)(H,29,31).
What are the key properties of [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate has a molecular weight of 529.55 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is sourced from PubChem (CID 67749212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).