N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C25H27FN4O2S — CID 16666386

IUPACN-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1
InChIKeyNMWIJNGJMPMFQG-IBGZPJMESA-N
MW466.58 g/mol
LogP4.87
Rot. Bonds7

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

N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 16666386) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID16666386
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC NameN-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1
InChIKeyNMWIJNGJMPMFQG-IBGZPJMESA-N
XLogP4.87
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 16666386) is N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1.
What is the InChIKey of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is NMWIJNGJMPMFQG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-16-12-17(2)25(18(3)13-16)33(31,32)29-19(4)14-27-23-6-5-7-24-22(23)15-28-30(24)21-10-8-20(26)9-11-21/h5-13,15,19,27,29H,14H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 466.58 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 16666386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).