N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide

C22H19F3N4O3S — CID 71730415

IUPACN-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1
InChIInChI=1S/C22H19F3N4O3S/c1-14(2)32-16-6-8-17(9-7-16)33(30,31)28-21-12-20(22(23,24)25)27-29(21)19-5-3-4-15-13-26-11-10-18(15)19/h3-14,28H,1-2H3
InChIKeyNLTXIULBNZDIGK-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.03
Rot. Bonds6

About N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide

N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 71730415) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID71730415
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC NameN-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1
InChIInChI=1S/C22H19F3N4O3S/c1-14(2)32-16-6-8-17(9-7-16)33(30,31)28-21-12-20(22(23,24)25)27-29(21)19-5-3-4-15-13-26-11-10-18(15)19/h3-14,28H,1-2H3
InChIKeyNLTXIULBNZDIGK-UHFFFAOYSA-N
XLogP5.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide (CID 71730415) is N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)nn2-c2cccc3cnccc23)cc1.
What is the InChIKey of N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is NLTXIULBNZDIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-14(2)32-16-6-8-17(9-7-16)33(30,31)28-21-12-20(22(23,24)25)27-29(21)19-5-3-4-15-13-26-11-10-18(15)19/h3-14,28H,1-2H3.
What are the key properties of N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide?
N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 476.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-isoquinolin-5-yl-3-(trifluoromethyl)pyrazol-5-yl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 71730415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).