2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

C31H36N6O3S2 — CID 4287401

IUPAC2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C31H36N6O3S2/c1-3-36(4-2)42(39,40)28-15-11-12-24(22-28)30-33-34-31(37(30)27-13-7-5-8-14-27)41-23-29(38)32-25-16-18-26(19-17-25)35-20-9-6-10-21-35/h5,7-8,11-19,22H,3-4,6,9-10,20-21,23H2,1-2H3,(H,32,38)
InChIKeyPCZYOXCNOYGVIW-UHFFFAOYSA-N
MW604.80 g/mol
LogP5.69
Rot. Bonds11

About 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 4287401) has the molecular formula C31H36N6O3S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID4287401
Molecular FormulaC31H36N6O3S2
Molecular Weight604.80 g/mol
Exact Mass604.23
IUPAC Name2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C31H36N6O3S2/c1-3-36(4-2)42(39,40)28-15-11-12-24(22-28)30-33-34-31(37(30)27-13-7-5-8-14-27)41-23-29(38)32-25-16-18-26(19-17-25)35-20-9-6-10-21-35/h5,7-8,11-19,22H,3-4,6,9-10,20-21,23H2,1-2H3,(H,32,38)
InChIKeyPCZYOXCNOYGVIW-UHFFFAOYSA-N
XLogP5.69
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2381467
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
N-(4-chloro-2-nitrophenyl)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4528610
N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23884171
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 2390127
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3588647
3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2376720
N-[3-(diethylsulfamoyl)phenyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71905030
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21371226
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2366857

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide (CID 4287401) is 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is PCZYOXCNOYGVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S2/c1-3-36(4-2)42(39,40)28-15-11-12-24(22-28)30-33-34-31(37(30)27-13-7-5-8-14-27)41-23-29(38)32-25-16-18-26(19-17-25)35-20-9-6-10-21-35/h5,7-8,11-19,22H,3-4,6,9-10,20-21,23H2,1-2H3,(H,32,38).
What are the key properties of 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide?
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 604.80 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 4287401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).