N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C26H28FN3O2S — CID 25000922

IUPACN-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C26H28FN3O2S/c1-17-13-18(2)26(19(3)14-17)33(31,32)29-20(4)5-6-21-7-12-25-22(15-21)16-28-30(25)24-10-8-23(27)9-11-24/h7-16,20,29H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyULXNRUGPSAMOFW-FQEVSTJZSA-N
MW465.59 g/mol
LogP5.39
Rot. Bonds7

About N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25000922) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25000922
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC NameN-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C)c1
InChIInChI=1S/C26H28FN3O2S/c1-17-13-18(2)26(19(3)14-17)33(31,32)29-20(4)5-6-21-7-12-25-22(15-21)16-28-30(25)24-10-8-23(27)9-11-24/h7-16,20,29H,5-6H2,1-4H3/t20-/m0/s1
InChIKeyULXNRUGPSAMOFW-FQEVSTJZSA-N
XLogP5.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25000922) is N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CCc2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C)c1.
What is the InChIKey of N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is ULXNRUGPSAMOFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-17-13-18(2)26(19(3)14-17)33(31,32)29-20(4)5-6-21-7-12-25-22(15-21)16-28-30(25)24-10-8-23(27)9-11-24/h7-16,20,29H,5-6H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 465.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[1-(4-fluorophenyl)indazol-5-yl]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25000922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).