1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide

C17H18F7N3O4S — CID 22203478

IUPAC1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/C17H18F7N3O4S/c1-9-14(10(2)27(3)25-9)32(28,29)26-11-4-12(30-7-16(20,21)15(18)19)6-13(5-11)31-8-17(22,23)24/h4-6,15,26H,7-8H2,1-3H3
InChIKeyPBXGJAFGXLFXFJ-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.06
Rot. Bonds9

About 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide

1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide (PubChem CID 22203478) has the molecular formula C17H18F7N3O4S and a molecular weight of 493.40 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide
PubChem CID22203478
Molecular FormulaC17H18F7N3O4S
Molecular Weight493.40 g/mol
Exact Mass493.09
IUPAC Name1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/C17H18F7N3O4S/c1-9-14(10(2)27(3)25-9)32(28,29)26-11-4-12(30-7-16(20,21)15(18)19)6-13(5-11)31-8-17(22,23)24/h4-6,15,26H,7-8H2,1-3H3
InChIKeyPBXGJAFGXLFXFJ-UHFFFAOYSA-N
XLogP4.06
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide (CID 22203478) is 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c1.
What is the InChIKey of 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide?
The InChIKey is PBXGJAFGXLFXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F7N3O4S/c1-9-14(10(2)27(3)25-9)32(28,29)26-11-4-12(30-7-16(20,21)15(18)19)6-13(5-11)31-8-17(22,23)24/h4-6,15,26H,7-8H2,1-3H3.
What are the key properties of 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide has a molecular weight of 493.40 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 22203478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).