N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C25H27FN4O2S — CID 87719706

IUPACN-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)(C)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c(C)c1
InChIInChI=1S/C25H27FN4O2S/c1-15-12-16(2)24(17(3)13-15)33(31,32)30-25(4,5)27-20-10-11-22-21(14-20)23(29-28-22)18-6-8-19(26)9-7-18/h6-14,27,30H,1-5H3,(H,28,29)
InChIKeyOADYFZIPFKJWGT-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.42
Rot. Bonds6

About N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 87719706) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID87719706
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC NameN-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)(C)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c(C)c1
InChIInChI=1S/C25H27FN4O2S/c1-15-12-16(2)24(17(3)13-15)33(31,32)30-25(4,5)27-20-10-11-22-21(14-20)23(29-28-22)18-6-8-19(26)9-7-18/h6-14,27,30H,1-5H3,(H,28,29)
InChIKeyOADYFZIPFKJWGT-UHFFFAOYSA-N
XLogP5.42
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 87719706) is N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(C)(C)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)c(C)c1.
What is the InChIKey of N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is OADYFZIPFKJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-15-12-16(2)24(17(3)13-15)33(31,32)30-25(4,5)27-20-10-11-22-21(14-20)23(29-28-22)18-6-8-19(26)9-7-18/h6-14,27,30H,1-5H3,(H,28,29).
What are the key properties of N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 466.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 87719706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).