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

C26H28FN3O2S — CID 24936314

IUPACN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H28FN3O2S/c1-4-33(31,32)29-18-26(2,3)25(19-8-6-5-7-9-19)20-10-15-24-21(16-20)17-28-30(24)23-13-11-22(27)12-14-23/h5-17,25,29H,4,18H2,1-3H3/t25-/m0/s1
InChIKeySCLCCJKVHBVHAT-VWLOTQADSA-N
MW465.59 g/mol
LogP5.26
Rot. Bonds8

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

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide (PubChem CID 24936314) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
PubChem CID24936314
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H28FN3O2S/c1-4-33(31,32)29-18-26(2,3)25(19-8-6-5-7-9-19)20-10-15-24-21(16-20)17-28-30(24)23-13-11-22(27)12-14-23/h5-17,25,29H,4,18H2,1-3H3/t25-/m0/s1
InChIKeySCLCCJKVHBVHAT-VWLOTQADSA-N
XLogP5.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2s)-1-[[1-(4-Fluorophenyl)indazol-4-Yl]amino]propan-2-Yl]-2,4,6-Trimethyl-Benzenesulfonamide
CID 16666386
N-[4-[1-(4-Fluorophenyl)-1H-indazol-5-yl-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24882669
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]methanesulfonamide
CID 24936311
2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 24936449
2,2,2-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
CID 73349253
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]methanesulfonamide
CID 73352322
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]ethanesulfonamide
CID 73355320
6-Butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11569557
2,4,6-trimethyl-N-[(2S)-1-[[1-(4-methylphenyl)indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
CID 16665286
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]-3-methylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665533
N-[2-[1-(4-Fluorophenyl)indazol-4-yl]sulfanyl-1-methylethyl]-2,4,6-trimethyl-benzenesulfonamide
CID 16665605
N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfonylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665606

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide (CID 24936314) is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide.
What is the SMILES notation for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The canonical SMILES for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide is CCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The InChIKey is SCLCCJKVHBVHAT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-4-33(31,32)29-18-26(2,3)25(19-8-6-5-7-9-19)20-10-15-24-21(16-20)17-28-30(24)23-13-11-22(27)12-14-23/h5-17,25,29H,4,18H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide has a molecular weight of 465.59 g/mol, XLogP of 5.26, 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]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide is sourced from PubChem (CID 24936314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).