N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide

C21H31N5O4S2 — CID 4054858

IUPACN-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2CC)cc1
InChIInChI=1S/C21H31N5O4S2/c1-5-25(6-2)32(29,30)18-12-10-17(11-13-18)19(28)15-31-21-24-23-20(26(21)7-3)9-8-14-22-16(4)27/h10-13H,5-9,14-15H2,1-4H3,(H,22,27)
InChIKeyNBTDDZXPZWOXAB-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.37
Rot. Bonds13

About N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide

N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 4054858) has the molecular formula C21H31N5O4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
PubChem CID4054858
Molecular FormulaC21H31N5O4S2
Molecular Weight481.64 g/mol
Exact Mass481.18
IUPAC NameN-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2CC)cc1
InChIInChI=1S/C21H31N5O4S2/c1-5-25(6-2)32(29,30)18-12-10-17(11-13-18)19(28)15-31-21-24-23-20(26(21)7-3)9-8-14-22-16(4)27/h10-13H,5-9,14-15H2,1-4H3,(H,22,27)
InChIKeyNBTDDZXPZWOXAB-UHFFFAOYSA-N
XLogP2.37
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3578822
N-[3-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4520599
N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]propyl]acetamide
CID 5227226
N-[2-[4-ethyl-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4572152
N-[3-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3571446
N-[3-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058003
N-[3-[5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058007
N-[3-[4-(4-chlorophenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4046629
N-[3-[4-(4-bromophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4056360
N-[3-[4-(4-chlorophenyl)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4046801
N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
CID 9458393
N-[3-[4-(2-fluorophenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4116969

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 4054858) is N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCCNC(C)=O)n2CC)cc1.
What is the InChIKey of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
The InChIKey is NBTDDZXPZWOXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S2/c1-5-25(6-2)32(29,30)18-12-10-17(11-13-18)19(28)15-31-21-24-23-20(26(21)7-3)9-8-14-22-16(4)27/h10-13H,5-9,14-15H2,1-4H3,(H,22,27).
What are the key properties of N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide?
N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 481.64 g/mol, XLogP of 2.37, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 4054858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).