N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H26ClN5O3S2 — CID 3928747

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C26H26ClN5O3S2/c1-17-10-12-21(14-18(17)2)32-25(19-8-6-5-7-9-19)29-30-26(32)36-16-24(33)28-20-11-13-22(27)23(15-20)37(34,35)31(3)4/h5-15H,16H2,1-4H3,(H,28,33)
InChIKeyYHKYCXORRQZQDH-UHFFFAOYSA-N
MW556.11 g/mol
LogP5.19
Rot. Bonds8

About N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3928747) has the molecular formula C26H26ClN5O3S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3928747
Molecular FormulaC26H26ClN5O3S2
Molecular Weight556.11 g/mol
Exact Mass555.12
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C26H26ClN5O3S2/c1-17-10-12-21(14-18(17)2)32-25(19-8-6-5-7-9-19)29-30-26(32)36-16-24(33)28-20-11-13-22(27)23(15-20)37(34,35)31(3)4/h5-15H,16H2,1-4H3,(H,28,33)
InChIKeyYHKYCXORRQZQDH-UHFFFAOYSA-N
XLogP5.19
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113453
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3698902
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3137163
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
2-[[4-(4-chloro-3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1241643
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 4060216
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3928747) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)nnc2-c2ccccc2)cc1C.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YHKYCXORRQZQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3S2/c1-17-10-12-21(14-18(17)2)32-25(19-8-6-5-7-9-19)29-30-26(32)36-16-24(33)28-20-11-13-22(27)23(15-20)37(34,35)31(3)4/h5-15H,16H2,1-4H3,(H,28,33).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 556.11 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3928747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).