N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C16H17F6N3O4S — CID 22203525

IUPACN-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O4S/c1-9-14(10(2)25(3)23-9)30(26,27)24-11-4-12(28-7-15(17,18)19)6-13(5-11)29-8-16(20,21)22/h4-6,24H,7-8H2,1-3H3
InChIKeyQQPYZFCXYDDROQ-UHFFFAOYSA-N
MW461.38 g/mol
LogP3.72
Rot. Bonds7

About N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 22203525) has the molecular formula C16H17F6N3O4S and a molecular weight of 461.38 g/mol. Its IUPAC name is N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID22203525
Molecular FormulaC16H17F6N3O4S
Molecular Weight461.38 g/mol
Exact Mass461.08
IUPAC NameN-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C16H17F6N3O4S/c1-9-14(10(2)25(3)23-9)30(26,27)24-11-4-12(28-7-15(17,18)19)6-13(5-11)29-8-16(20,21)22/h4-6,24H,7-8H2,1-3H3
InChIKeyQQPYZFCXYDDROQ-UHFFFAOYSA-N
XLogP3.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 22203525) is N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is QQPYZFCXYDDROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O4S/c1-9-14(10(2)25(3)23-9)30(26,27)24-11-4-12(28-7-15(17,18)19)6-13(5-11)29-8-16(20,21)22/h4-6,24H,7-8H2,1-3H3.
What are the key properties of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 461.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 22203525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).