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

C26H27FN4O2S2 — CID 4615445

IUPACN-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SCc2ccc(C)cc2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O2S2/c1-3-31-25(28-29-26(31)34-18-21-11-9-19(2)10-12-21)24(17-20-7-5-4-6-8-20)30-35(32,33)23-15-13-22(27)14-16-23/h4-16,24,30H,3,17-18H2,1-2H3
InChIKeyAPEMDYGKQCPWOU-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.30
Rot. Bonds10

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

N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide (PubChem CID 4615445) has the molecular formula C26H27FN4O2S2 and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
PubChem CID4615445
Molecular FormulaC26H27FN4O2S2
Molecular Weight510.66 g/mol
Exact Mass510.16
IUPAC NameN-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SCc2ccc(C)cc2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O2S2/c1-3-31-25(28-29-26(31)34-18-21-11-9-19(2)10-12-21)24(17-20-7-5-4-6-8-20)30-35(32,33)23-15-13-22(27)14-16-23/h4-16,24,30H,3,17-18H2,1-2H3
InChIKeyAPEMDYGKQCPWOU-UHFFFAOYSA-N
XLogP5.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide (CID 4615445) is N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide is CCn1c(SCc2ccc(C)cc2)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is APEMDYGKQCPWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S2/c1-3-31-25(28-29-26(31)34-18-21-11-9-19(2)10-12-21)24(17-20-7-5-4-6-8-20)30-35(32,33)23-15-13-22(27)14-16-23/h4-16,24,30H,3,17-18H2,1-2H3.
What are the key properties of N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide?
N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4615445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).