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

C26H29FN4O2S — CID 25161311

IUPACN-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H29FN4O2S/c1-5-22(30-34(32,33)26-18(3)12-17(2)13-19(26)4)16-28-23-8-11-25-20(14-23)15-29-31(25)24-9-6-21(27)7-10-24/h6-15,22,28,30H,5,16H2,1-4H3/t22-/m0/s1
InChIKeyHPNDWYNHZNIUFT-QFIPXVFZSA-N
MW480.61 g/mol
LogP5.26
Rot. Bonds8

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

N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25161311) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25161311
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC NameN-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCC[C@@H](CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C26H29FN4O2S/c1-5-22(30-34(32,33)26-18(3)12-17(2)13-19(26)4)16-28-23-8-11-25-20(14-23)15-29-31(25)24-9-6-21(27)7-10-24/h6-15,22,28,30H,5,16H2,1-4H3/t22-/m0/s1
InChIKeyHPNDWYNHZNIUFT-QFIPXVFZSA-N
XLogP5.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.26
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-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25161311) is N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CC[C@@H](CNc1ccc2c(cnn2-c2ccc(F)cc2)c1)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is HPNDWYNHZNIUFT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-5-22(30-34(32,33)26-18(3)12-17(2)13-19(26)4)16-28-23-8-11-25-20(14-23)15-29-31(25)24-9-6-21(27)7-10-24/h6-15,22,28,30H,5,16H2,1-4H3/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2S)-1-[[1-(4-fluorophenyl)indazol-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 480.61 g/mol, XLogP of 5.26, 8 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-5-yl]amino]butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25161311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).