N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H21N5O4S2 — CID 4003023

IUPACN-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n[nH]c1=O
InChIInChI=1S/C15H21N5O4S2/c1-4-9-20-14(22)17-18-15(20)25-10-13(21)16-11-5-7-12(8-6-11)26(23,24)19(2)3/h5-8H,4,9-10H2,1-3H3,(H,16,21)(H,17,22)
InChIKeyKABSKPYXGVJMIN-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.96
Rot. Bonds8

About N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4003023) has the molecular formula C15H21N5O4S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4003023
Molecular FormulaC15H21N5O4S2
Molecular Weight399.50 g/mol
Exact Mass399.10
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n[nH]c1=O
InChIInChI=1S/C15H21N5O4S2/c1-4-9-20-14(22)17-18-15(20)25-10-13(21)16-11-5-7-12(8-6-11)26(23,24)19(2)3/h5-8H,4,9-10H2,1-3H3,(H,16,21)(H,17,22)
InChIKeyKABSKPYXGVJMIN-UHFFFAOYSA-N
XLogP0.96
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4003023) is N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)n[nH]c1=O.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is KABSKPYXGVJMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S2/c1-4-9-20-14(22)17-18-15(20)25-10-13(21)16-11-5-7-12(8-6-11)26(23,24)19(2)3/h5-8H,4,9-10H2,1-3H3,(H,16,21)(H,17,22).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4003023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).