2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide

C16H17F3N4O2S — CID 66859129

IUPAC2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide
SMILESCc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1CCS(N)(=O)=O
InChIInChI=1S/C16H17F3N4O2S/c1-10-13(6-8-26(20,24)25)15(22(2)21-10)23-7-5-11-3-4-12(9-14(11)23)16(17,18)19/h3-5,7,9H,6,8H2,1-2H3,(H2,20,24,25)
InChIKeyZKIDYWDRDVVAPV-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.52
Rot. Bonds4

About 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide

2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide (PubChem CID 66859129) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide
PubChem CID66859129
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide
SMILESCc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1CCS(N)(=O)=O
InChIInChI=1S/C16H17F3N4O2S/c1-10-13(6-8-26(20,24)25)15(22(2)21-10)23-7-5-11-3-4-12(9-14(11)23)16(17,18)19/h3-5,7,9H,6,8H2,1-2H3,(H2,20,24,25)
InChIKeyZKIDYWDRDVVAPV-UHFFFAOYSA-N
XLogP2.52
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide?
The IUPAC name of 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide (CID 66859129) is 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide.
What is the SMILES notation for 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide?
The canonical SMILES for 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide is Cc1nn(C)c(-n2ccc3ccc(C(F)(F)F)cc32)c1CCS(N)(=O)=O.
What is the InChIKey of 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide?
The InChIKey is ZKIDYWDRDVVAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-10-13(6-8-26(20,24)25)15(22(2)21-10)23-7-5-11-3-4-12(9-14(11)23)16(17,18)19/h3-5,7,9H,6,8H2,1-2H3,(H2,20,24,25).
What are the key properties of 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide?
2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide has a molecular weight of 386.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-5-[6-(trifluoromethyl)indol-1-yl]pyrazol-4-yl]ethanesulfonamide is sourced from PubChem (CID 66859129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).