tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid

C21H26ClFN2O5S — CID 88540566

IUPACtert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESCCOc1c(C(C)N(C(=O)O)C(C)(C)C)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C21H26ClFN2O5S/c1-7-30-19-15(12(2)25(20(26)27)21(3,4)5)9-16(22)18(23)17(19)13-8-14(11-24-10-13)31(6,28)29/h8-12H,7H2,1-6H3,(H,26,27)
InChIKeyJJWUFNKWSGNPSZ-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid

tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid (PubChem CID 88540566) has the molecular formula C21H26ClFN2O5S and a molecular weight of 472.97 g/mol. Its IUPAC name is tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
PubChem CID88540566
Molecular FormulaC21H26ClFN2O5S
Molecular Weight472.97 g/mol
Exact Mass472.12
IUPAC Nametert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESCCOc1c(C(C)N(C(=O)O)C(C)(C)C)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C21H26ClFN2O5S/c1-7-30-19-15(12(2)25(20(26)27)21(3,4)5)9-16(22)18(23)17(19)13-8-14(11-24-10-13)31(6,28)29/h8-12H,7H2,1-6H3,(H,26,27)
InChIKeyJJWUFNKWSGNPSZ-UHFFFAOYSA-N
XLogP5.18
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid (CID 88540566) is tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid is CCOc1c(C(C)N(C(=O)O)C(C)(C)C)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
The InChIKey is JJWUFNKWSGNPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O5S/c1-7-30-19-15(12(2)25(20(26)27)21(3,4)5)9-16(22)18(23)17(19)13-8-14(11-24-10-13)31(6,28)29/h8-12H,7H2,1-6H3,(H,26,27).
What are the key properties of tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid has a molecular weight of 472.97 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 88540566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).