N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

C33H30F5N3O2S — CID 67196861

IUPACN-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C33H30F5N3O2S/c1-21-27-19-39-41(26-14-12-25(34)13-15-26)30(27)18-23-10-11-24(32(21)23)20-40(17-16-22-6-2-4-8-29(22)35)44(42,43)31-9-5-3-7-28(31)33(36,37)38/h2-9,12-15,18-19,21,24,39H,10-11,16-17,20H2,1H3/t21-,24+/m0/s1
InChIKeyGDEKLNWLYGLFMR-XUZZJYLKSA-N
MW627.68 g/mol
LogP7.37
Rot. Bonds8

About N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 67196861) has the molecular formula C33H30F5N3O2S and a molecular weight of 627.68 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID67196861
Molecular FormulaC33H30F5N3O2S
Molecular Weight627.68 g/mol
Exact Mass627.20
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)c1ccccc1C(F)(F)F)CC2
InChIInChI=1S/C33H30F5N3O2S/c1-21-27-19-39-41(26-14-12-25(34)13-15-26)30(27)18-23-10-11-24(32(21)23)20-40(17-16-22-6-2-4-8-29(22)35)44(42,43)31-9-5-3-7-28(31)33(36,37)38/h2-9,12-15,18-19,21,24,39H,10-11,16-17,20H2,1H3/t21-,24+/m0/s1
InChIKeyGDEKLNWLYGLFMR-XUZZJYLKSA-N
XLogP7.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 67196861) is N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCc1ccccc1F)S(=O)(=O)c1ccccc1C(F)(F)F)CC2.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GDEKLNWLYGLFMR-XUZZJYLKSA-N. The full InChI is InChI=1S/C33H30F5N3O2S/c1-21-27-19-39-41(26-14-12-25(34)13-15-26)30(27)18-23-10-11-24(32(21)23)20-40(17-16-22-6-2-4-8-29(22)35)44(42,43)31-9-5-3-7-28(31)33(36,37)38/h2-9,12-15,18-19,21,24,39H,10-11,16-17,20H2,1H3/t21-,24+/m0/s1.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 627.68 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67196861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).