N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide

C23H34FN3O4S — CID 170556428

IUPACN-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
SMILESCCN(c1cc(-c2c(C)nn(C)c2C)c(F)c(C2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CC
InChIInChI=1S/C23H34FN3O4S/c1-10-27(32(28,29)11-2)16-12-17(19-14(3)25-26(9)15(19)4)20(24)18(13-16)21-30-22(5,6)23(7,8)31-21/h12-13,21H,10-11H2,1-9H3
InChIKeyQCVRQCIBUNLZJO-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.62
Rot. Bonds6

About N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide

N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide (PubChem CID 170556428) has the molecular formula C23H34FN3O4S and a molecular weight of 467.61 g/mol. Its IUPAC name is N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
PubChem CID170556428
Molecular FormulaC23H34FN3O4S
Molecular Weight467.61 g/mol
Exact Mass467.23
IUPAC NameN-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide
SMILESCCN(c1cc(-c2c(C)nn(C)c2C)c(F)c(C2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CC
InChIInChI=1S/C23H34FN3O4S/c1-10-27(32(28,29)11-2)16-12-17(19-14(3)25-26(9)15(19)4)20(24)18(13-16)21-30-22(5,6)23(7,8)31-21/h12-13,21H,10-11H2,1-9H3
InChIKeyQCVRQCIBUNLZJO-UHFFFAOYSA-N
XLogP4.62
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide (CID 170556428) is N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide is CCN(c1cc(-c2c(C)nn(C)c2C)c(F)c(C2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CC.
What is the InChIKey of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
The InChIKey is QCVRQCIBUNLZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O4S/c1-10-27(32(28,29)11-2)16-12-17(19-14(3)25-26(9)15(19)4)20(24)18(13-16)21-30-22(5,6)23(7,8)31-21/h12-13,21H,10-11H2,1-9H3.
What are the key properties of N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide?
N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide has a molecular weight of 467.61 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 170556428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).