N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide

C22H27FN4O2S2 — CID 59438768

IUPACN-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SCC(C)C)nnc1[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O2S2/c1-4-27-21(24-25-22(27)30-15-16(2)3)20(14-17-8-6-5-7-9-17)26-31(28,29)19-12-10-18(23)11-13-19/h5-13,16,20,26H,4,14-15H2,1-3H3/t20-/m1/s1
InChIKeyYDLZWSOZEOILKE-HXUWFJFHSA-N
MW462.62 g/mol
LogP4.45
Rot. Bonds10

About N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide

N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide (PubChem CID 59438768) has the molecular formula C22H27FN4O2S2 and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
PubChem CID59438768
Molecular FormulaC22H27FN4O2S2
Molecular Weight462.62 g/mol
Exact Mass462.16
IUPAC NameN-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SCC(C)C)nnc1[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H27FN4O2S2/c1-4-27-21(24-25-22(27)30-15-16(2)3)20(14-17-8-6-5-7-9-17)26-31(28,29)19-12-10-18(23)11-13-19/h5-13,16,20,26H,4,14-15H2,1-3H3/t20-/m1/s1
InChIKeyYDLZWSOZEOILKE-HXUWFJFHSA-N
XLogP4.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide (CID 59438768) is N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide is CCn1c(SCC(C)C)nnc1[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is YDLZWSOZEOILKE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27FN4O2S2/c1-4-27-21(24-25-22(27)30-15-16(2)3)20(14-17-8-6-5-7-9-17)26-31(28,29)19-12-10-18(23)11-13-19/h5-13,16,20,26H,4,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 59438768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).