tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate

C28H31FN2O6S — CID 134514504

IUPACtert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
SMILESCCS(=O)(=O)Cc1ccc(-c2cn(C)c(=O)cc2CNC(=O)OC(C)(C)C)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H31FN2O6S/c1-6-38(35,36)17-18-7-12-22(23(13-18)26(33)19-8-10-21(29)11-9-19)24-16-31(5)25(32)14-20(24)15-30-27(34)37-28(2,3)4/h7-14,16H,6,15,17H2,1-5H3,(H,30,34)
InChIKeySRDRHIFDTAYBAF-UHFFFAOYSA-N
MW542.63 g/mol
LogP4.38
Rot. Bonds8

About tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate

tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate (PubChem CID 134514504) has the molecular formula C28H31FN2O6S and a molecular weight of 542.63 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
PubChem CID134514504
Molecular FormulaC28H31FN2O6S
Molecular Weight542.63 g/mol
Exact Mass542.19
IUPAC Nametert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
SMILESCCS(=O)(=O)Cc1ccc(-c2cn(C)c(=O)cc2CNC(=O)OC(C)(C)C)c(C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C28H31FN2O6S/c1-6-38(35,36)17-18-7-12-22(23(13-18)26(33)19-8-10-21(29)11-9-19)24-16-31(5)25(32)14-20(24)15-30-27(34)37-28(2,3)4/h7-14,16H,6,15,17H2,1-5H3,(H,30,34)
InChIKeySRDRHIFDTAYBAF-UHFFFAOYSA-N
XLogP4.38
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate (CID 134514504) is tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate is CCS(=O)(=O)Cc1ccc(-c2cn(C)c(=O)cc2CNC(=O)OC(C)(C)C)c(C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The InChIKey is SRDRHIFDTAYBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O6S/c1-6-38(35,36)17-18-7-12-22(23(13-18)26(33)19-8-10-21(29)11-9-19)24-16-31(5)25(32)14-20(24)15-30-27(34)37-28(2,3)4/h7-14,16H,6,15,17H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate has a molecular weight of 542.63 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134514504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).