N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide

C25H26FN3O2S — CID 73355320

IUPACN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H26FN3O2S/c1-3-32(30,31)28-16-18(2)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)17-27-29(24)23-12-10-22(26)11-13-23/h4-15,17-18,25,28H,3,16H2,1-2H3/t18?,25-/m0/s1
InChIKeyJGVQGSRFINOHGY-LYIYLXCWSA-N
MW451.57 g/mol
LogP4.87
Rot. Bonds8

About N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide (PubChem CID 73355320) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
PubChem CID73355320
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H26FN3O2S/c1-3-32(30,31)28-16-18(2)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)17-27-29(24)23-12-10-22(26)11-13-23/h4-15,17-18,25,28H,3,16H2,1-2H3/t18?,25-/m0/s1
InChIKeyJGVQGSRFINOHGY-LYIYLXCWSA-N
XLogP4.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
The IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide (CID 73355320) is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide.
What is the SMILES notation for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
The canonical SMILES for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide is CCS(=O)(=O)NCC(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
The InChIKey is JGVQGSRFINOHGY-LYIYLXCWSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-3-32(30,31)28-16-18(2)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)17-27-29(24)23-12-10-22(26)11-13-23/h4-15,17-18,25,28H,3,16H2,1-2H3/t18?,25-/m0/s1.
What are the key properties of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide?
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide has a molecular weight of 451.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide is sourced from PubChem (CID 73355320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).