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

C22H32FN3O4S — CID 170556422

IUPACN-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cc(-c2c(C)nn(C)c2C)c(F)c(C2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H32FN3O4S/c1-10-31(27,28)26(9)15-11-16(18-13(2)24-25(8)14(18)3)19(23)17(12-15)20-29-21(4,5)22(6,7)30-20/h11-12,20H,10H2,1-9H3
InChIKeyTUMIBKQSMZZGDC-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.23
Rot. Bonds5

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

N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide (PubChem CID 170556422) has the molecular formula C22H32FN3O4S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide
PubChem CID170556422
Molecular FormulaC22H32FN3O4S
Molecular Weight453.58 g/mol
Exact Mass453.21
IUPAC NameN-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1cc(-c2c(C)nn(C)c2C)c(F)c(C2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H32FN3O4S/c1-10-31(27,28)26(9)15-11-16(18-13(2)24-25(8)14(18)3)19(23)17(12-15)20-29-21(4,5)22(6,7)30-20/h11-12,20H,10H2,1-9H3
InChIKeyTUMIBKQSMZZGDC-UHFFFAOYSA-N
XLogP4.23
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide?
The IUPAC name of N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide (CID 170556422) is N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1cc(-c2c(C)nn(C)c2C)c(F)c(C2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide?
The InChIKey is TUMIBKQSMZZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O4S/c1-10-31(27,28)26(9)15-11-16(18-13(2)24-25(8)14(18)3)19(23)17(12-15)20-29-21(4,5)22(6,7)30-20/h11-12,20H,10H2,1-9H3.
What are the key properties of N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide?
N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide has a molecular weight of 453.58 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 170556422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).