2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide

C22H22F3N5O3S — CID 71558947

IUPAC2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)Nc1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C22H22F3N5O3S/c1-29(2)9-10-34(32,33)28-18-6-4-3-5-15(18)14-7-8-16-19(11-14)30(13-22(23,24)25)21(31)17-12-26-27-20(16)17/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,26,27)
InChIKeyQPDLDTCTOABSNL-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.41
Rot. Bonds7

About 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide

2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide (PubChem CID 71558947) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide
PubChem CID71558947
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide
SMILESCN(C)CCS(=O)(=O)Nc1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C22H22F3N5O3S/c1-29(2)9-10-34(32,33)28-18-6-4-3-5-15(18)14-7-8-16-19(11-14)30(13-22(23,24)25)21(31)17-12-26-27-20(16)17/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,26,27)
InChIKeyQPDLDTCTOABSNL-UHFFFAOYSA-N
XLogP3.41
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide?
The IUPAC name of 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide (CID 71558947) is 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide is CN(C)CCS(=O)(=O)Nc1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1.
What is the InChIKey of 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide?
The InChIKey is QPDLDTCTOABSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-29(2)9-10-34(32,33)28-18-6-4-3-5-15(18)14-7-8-16-19(11-14)30(13-22(23,24)25)21(31)17-12-26-27-20(16)17/h3-8,11-12,28H,9-10,13H2,1-2H3,(H,26,27).
What are the key properties of 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide?
2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide has a molecular weight of 493.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c]quinolin-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 71558947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).