N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide

C24H21Cl2N5O3S2 — CID 42659372

IUPACN-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C24H21Cl2N5O3S2/c1-16(32)28-19-8-10-20(11-9-19)36(33,34)27-14-23-29-30-24(35-15-17-5-3-2-4-6-17)31(23)22-13-18(25)7-12-21(22)26/h2-13,27H,14-15H2,1H3,(H,28,32)
InChIKeyIMYYLUBOKYXECW-UHFFFAOYSA-N
MW562.50 g/mol
LogP5.30
Rot. Bonds9

About N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide

N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 42659372) has the molecular formula C24H21Cl2N5O3S2 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID42659372
Molecular FormulaC24H21Cl2N5O3S2
Molecular Weight562.50 g/mol
Exact Mass561.05
IUPAC NameN-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C24H21Cl2N5O3S2/c1-16(32)28-19-8-10-20(11-9-19)36(33,34)27-14-23-29-30-24(35-15-17-5-3-2-4-6-17)31(23)22-13-18(25)7-12-21(22)26/h2-13,27H,14-15H2,1H3,(H,28,32)
InChIKeyIMYYLUBOKYXECW-UHFFFAOYSA-N
XLogP5.30
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
CID 42747155
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 42750501
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 42750563
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
1-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-propan-2-ylphenyl)urea
CID 4305193
(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide
CID 42750555
1-(3-chloro-4-fluorophenyl)-3-[[4-(2,5-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42659315
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 42747171

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide (CID 42659372) is N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCc2nnc(SCc3ccccc3)n2-c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is IMYYLUBOKYXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3S2/c1-16(32)28-19-8-10-20(11-9-19)36(33,34)27-14-23-29-30-24(35-15-17-5-3-2-4-6-17)31(23)22-13-18(25)7-12-21(22)26/h2-13,27H,14-15H2,1H3,(H,28,32).
What are the key properties of N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 562.50 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 42659372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).