N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide

C26H27FN4O2S — CID 24816319

IUPACN-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H]2CCN(c3cccc4c3cnn4-c3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C26H27FN4O2S/c1-17-13-18(2)26(19(3)14-17)34(32,33)29-21-11-12-30(16-21)24-5-4-6-25-23(24)15-28-31(25)22-9-7-20(27)8-10-22/h4-10,13-15,21,29H,11-12,16H2,1-3H3/t21-/m0/s1
InChIKeyIBUBMABURWRLBM-NRFANRHFSA-N
MW478.59 g/mol
LogP4.65
Rot. Bonds5

About N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 24816319) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID24816319
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC NameN-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@H]2CCN(c3cccc4c3cnn4-c3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C26H27FN4O2S/c1-17-13-18(2)26(19(3)14-17)34(32,33)29-21-11-12-30(16-21)24-5-4-6-25-23(24)15-28-31(25)22-9-7-20(27)8-10-22/h4-10,13-15,21,29H,11-12,16H2,1-3H3/t21-/m0/s1
InChIKeyIBUBMABURWRLBM-NRFANRHFSA-N
XLogP4.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide (CID 24816319) is N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@H]2CCN(c3cccc4c3cnn4-c3ccc(F)cc3)C2)c(C)c1.
What is the InChIKey of N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is IBUBMABURWRLBM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-17-13-18(2)26(19(3)14-17)34(32,33)29-21-11-12-30(16-21)24-5-4-6-25-23(24)15-28-31(25)22-9-7-20(27)8-10-22/h4-10,13-15,21,29H,11-12,16H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 478.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 24816319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).