N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C25H26FN3O2S2 — CID 16665605

IUPACN-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)CSc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H26FN3O2S2/c1-16-12-17(2)25(18(3)13-16)33(30,31)28-19(4)15-32-24-7-5-6-23-22(24)14-27-29(23)21-10-8-20(26)9-11-21/h5-14,19,28H,15H2,1-4H3
InChIKeyVCCNMRJSVBVZHC-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.55
Rot. Bonds7

About N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 16665605) has the molecular formula C25H26FN3O2S2 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID16665605
Molecular FormulaC25H26FN3O2S2
Molecular Weight483.63 g/mol
Exact Mass483.15
IUPAC NameN-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)CSc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H26FN3O2S2/c1-16-12-17(2)25(18(3)13-16)33(30,31)28-19(4)15-32-24-7-5-6-23-22(24)14-27-29(23)21-10-8-20(26)9-11-21/h5-14,19,28H,15H2,1-4H3
InChIKeyVCCNMRJSVBVZHC-UHFFFAOYSA-N
XLogP5.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 24936314
2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
CID 53317966
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
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-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfonylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665606
N-[(2S)-4-[1-(4-fluorophenyl)indazol-4-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16665608
2,4,6-trimethyl-N-[(2S)-1-[(1-phenylindazol-4-yl)amino]propan-2-yl]benzenesulfonamide
CID 16666472
N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 24816319

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 16665605) is N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(C)CSc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is VCCNMRJSVBVZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S2/c1-16-12-17(2)25(18(3)13-16)33(30,31)28-19(4)15-32-24-7-5-6-23-22(24)14-27-29(23)21-10-8-20(26)9-11-21/h5-14,19,28H,15H2,1-4H3.
What are the key properties of N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 483.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-fluorophenyl)indazol-4-yl]sulfanylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 16665605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).