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

C23H18Cl3FN4O2S — CID 24816243

IUPAC2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)cc2)C1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl3FN4O2S/c24-14-10-19(25)23(20(26)11-14)34(32,33)29-16-8-9-30(13-16)21-2-1-3-22-18(21)12-28-31(22)17-6-4-15(27)5-7-17/h1-7,10-12,16,29H,8-9,13H2/t16-/m0/s1
InChIKeyPYDWMFGUKOUFKE-INIZCTEOSA-N
MW539.85 g/mol
LogP5.68
Rot. Bonds5

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

2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 24816243) has the molecular formula C23H18Cl3FN4O2S and a molecular weight of 539.85 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID24816243
Molecular FormulaC23H18Cl3FN4O2S
Molecular Weight539.85 g/mol
Exact Mass538.02
IUPAC Name2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)cc2)C1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C23H18Cl3FN4O2S/c24-14-10-19(25)23(20(26)11-14)34(32,33)29-16-8-9-30(13-16)21-2-1-3-22-18(21)12-28-31(22)17-6-4-15(27)5-7-17/h1-7,10-12,16,29H,8-9,13H2/t16-/m0/s1
InChIKeyPYDWMFGUKOUFKE-INIZCTEOSA-N
XLogP5.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 24816243) is 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CCN(c2cccc3c2cnn3-c2ccc(F)cc2)C1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is PYDWMFGUKOUFKE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18Cl3FN4O2S/c24-14-10-19(25)23(20(26)11-14)34(32,33)29-16-8-9-30(13-16)21-2-1-3-22-18(21)12-28-31(22)17-6-4-15(27)5-7-17/h1-7,10-12,16,29H,8-9,13H2/t16-/m0/s1.
What are the key properties of 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide?
2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 539.85 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(3S)-1-[1-(4-fluorophenyl)indazol-4-yl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 24816243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).