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

C30H35FN2O6S — CID 134514511

IUPACtert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
SMILESCCc1ccc(C(=O)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc2CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C30H35FN2O6S/c1-7-19-9-12-23(26(31)14-19)28(35)22-11-10-20(18-40(37,38)8-2)13-24(22)25-17-33(6)27(34)15-21(25)16-32-29(36)39-30(3,4)5/h9-15,17H,7-8,16,18H2,1-6H3,(H,32,36)
InChIKeyOOIPXISYXOHHRY-UHFFFAOYSA-N
MW570.68 g/mol
LogP4.94
Rot. Bonds9

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

tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate (PubChem CID 134514511) has the molecular formula C30H35FN2O6S and a molecular weight of 570.68 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
PubChem CID134514511
Molecular FormulaC30H35FN2O6S
Molecular Weight570.68 g/mol
Exact Mass570.22
IUPAC Nametert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
SMILESCCc1ccc(C(=O)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc2CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C30H35FN2O6S/c1-7-19-9-12-23(26(31)14-19)28(35)22-11-10-20(18-40(37,38)8-2)13-24(22)25-17-33(6)27(34)15-21(25)16-32-29(36)39-30(3,4)5/h9-15,17H,7-8,16,18H2,1-6H3,(H,32,36)
InChIKeyOOIPXISYXOHHRY-UHFFFAOYSA-N
XLogP4.94
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.94
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-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate (CID 134514511) is tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate is CCc1ccc(C(=O)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc2CNC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
The InChIKey is OOIPXISYXOHHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O6S/c1-7-19-9-12-23(26(31)14-19)28(35)22-11-10-20(18-40(37,38)8-2)13-24(22)25-17-33(6)27(34)15-21(25)16-32-29(36)39-30(3,4)5/h9-15,17H,7-8,16,18H2,1-6H3,(H,32,36).
What are the key properties of tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate has a molecular weight of 570.68 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 134514511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).