2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide

C18H25N5O3S2 — CID 16604411

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2n[nH]c(C3CC3)n2)ccc1C
InChIInChI=1S/C18H25N5O3S2/c1-4-23(5-2)28(25,26)15-10-14(9-6-12(15)3)19-16(24)11-27-18-20-17(21-22-18)13-7-8-13/h6,9-10,13H,4-5,7-8,11H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyRHCLJJJIHUIJLZ-UHFFFAOYSA-N
MW423.56 g/mol
LogP2.75
Rot. Bonds9

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 16604411) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID16604411
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2n[nH]c(C3CC3)n2)ccc1C
InChIInChI=1S/C18H25N5O3S2/c1-4-23(5-2)28(25,26)15-10-14(9-6-12(15)3)19-16(24)11-27-18-20-17(21-22-18)13-7-8-13/h6,9-10,13H,4-5,7-8,11H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyRHCLJJJIHUIJLZ-UHFFFAOYSA-N
XLogP2.75
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16604348
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 4851384
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16587143
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591801
2-(1H-benzimidazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 16539526
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 42038302
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16587073
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-quinazolin-4-ylsulfanylacetamide
CID 4187636
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799552
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide (CID 16604411) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2n[nH]c(C3CC3)n2)ccc1C.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is RHCLJJJIHUIJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-4-23(5-2)28(25,26)15-10-14(9-6-12(15)3)19-16(24)11-27-18-20-17(21-22-18)13-7-8-13/h6,9-10,13H,4-5,7-8,11H2,1-3H3,(H,19,24)(H,20,21,22).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 16604411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).