1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid

C17H18ClFN2O5S — CID 88536285

IUPAC1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid
SMILESCCOc1c(C(C)NC(=O)O)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18ClFN2O5S/c1-4-26-16-12(9(2)21-17(22)23)6-13(18)15(19)14(16)10-5-11(8-20-7-10)27(3,24)25/h5-9,21H,4H2,1-3H3,(H,22,23)
InChIKeyUBBDZQQVDKHXEJ-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.67
Rot. Bonds6

About 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid

1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid (PubChem CID 88536285) has the molecular formula C17H18ClFN2O5S and a molecular weight of 416.86 g/mol. Its IUPAC name is 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid
PubChem CID88536285
Molecular FormulaC17H18ClFN2O5S
Molecular Weight416.86 g/mol
Exact Mass416.06
IUPAC Name1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid
SMILESCCOc1c(C(C)NC(=O)O)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C17H18ClFN2O5S/c1-4-26-16-12(9(2)21-17(22)23)6-13(18)15(19)14(16)10-5-11(8-20-7-10)27(3,24)25/h5-9,21H,4H2,1-3H3,(H,22,23)
InChIKeyUBBDZQQVDKHXEJ-UHFFFAOYSA-N
XLogP3.67
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid?
The IUPAC name of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid (CID 88536285) is 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid?
The canonical SMILES for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid is CCOc1c(C(C)NC(=O)O)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid?
The InChIKey is UBBDZQQVDKHXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O5S/c1-4-26-16-12(9(2)21-17(22)23)6-13(18)15(19)14(16)10-5-11(8-20-7-10)27(3,24)25/h5-9,21H,4H2,1-3H3,(H,22,23).
What are the key properties of 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid?
1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid has a molecular weight of 416.86 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid is sourced from PubChem (CID 88536285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).