N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide

C26H27FN4O2S2 — CID 143507484

IUPACN-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1[C@@H](Cc1ccccc1)NS(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O2S2/c1-3-31-25(28-29-26(31)34-18-20-9-13-22(33-2)14-10-20)24(17-19-7-5-4-6-8-19)30-35(32)23-15-11-21(27)12-16-23/h4-16,24,30H,3,17-18H2,1-2H3/t24-,35?/m1/s1
InChIKeyYIMVFXGDXZFMMT-YAYCPNDQSA-N
MW510.66 g/mol
LogP5.33
Rot. Bonds11

About N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide

N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide (PubChem CID 143507484) has the molecular formula C26H27FN4O2S2 and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide
PubChem CID143507484
Molecular FormulaC26H27FN4O2S2
Molecular Weight510.66 g/mol
Exact Mass510.16
IUPAC NameN-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide
SMILESCCn1c(SCc2ccc(OC)cc2)nnc1[C@@H](Cc1ccccc1)NS(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O2S2/c1-3-31-25(28-29-26(31)34-18-20-9-13-22(33-2)14-10-20)24(17-19-7-5-4-6-8-19)30-35(32)23-15-11-21(27)12-16-23/h4-16,24,30H,3,17-18H2,1-2H3/t24-,35?/m1/s1
InChIKeyYIMVFXGDXZFMMT-YAYCPNDQSA-N
XLogP5.33
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-fluoro-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3732705
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4668247
1-(2,4-dimethoxyphenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3337716
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
3-benzylsulfanyl-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 24718777
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-methoxybenzamide
CID 42746692
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide (CID 143507484) is N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide is CCn1c(SCc2ccc(OC)cc2)nnc1[C@@H](Cc1ccccc1)NS(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide?
The InChIKey is YIMVFXGDXZFMMT-YAYCPNDQSA-N. The full InChI is InChI=1S/C26H27FN4O2S2/c1-3-31-25(28-29-26(31)34-18-20-9-13-22(33-2)14-10-20)24(17-19-7-5-4-6-8-19)30-35(32)23-15-11-21(27)12-16-23/h4-16,24,30H,3,17-18H2,1-2H3/t24-,35?/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide?
N-[(1R)-1-[4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide has a molecular weight of 510.66 g/mol, XLogP of 5.33, 11 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-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfinamide is sourced from PubChem (CID 143507484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).