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

C17H22F3N5O3S2 — CID 4799552

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(C(F)(F)F)n2C)ccc1C
InChIInChI=1S/C17H22F3N5O3S2/c1-5-25(6-2)30(27,28)13-9-12(8-7-11(13)3)21-14(26)10-29-16-23-22-15(24(16)4)17(18,19)20/h7-9H,5-6,10H2,1-4H3,(H,21,26)
InChIKeyMLAFGWPTNHFMQW-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.90
Rot. Bonds8

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

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4799552) has the molecular formula C17H22F3N5O3S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4799552
Molecular FormulaC17H22F3N5O3S2
Molecular Weight465.52 g/mol
Exact Mass465.11
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(C(F)(F)F)n2C)ccc1C
InChIInChI=1S/C17H22F3N5O3S2/c1-5-25(6-2)30(27,28)13-9-12(8-7-11(13)3)21-14(26)10-29-16-23-22-15(24(16)4)17(18,19)20/h7-9H,5-6,10H2,1-4H3,(H,21,26)
InChIKeyMLAFGWPTNHFMQW-UHFFFAOYSA-N
XLogP2.90
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42972205
N-(9,10-dioxoanthracen-2-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4306158
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26521141
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 3979916
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 4851384
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 7688995
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-quinazolin-4-ylsulfanylacetamide
CID 4187636
2-(1H-benzimidazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
CID 16539526
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
N-[4-(cyanomethyl)phenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8953801

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4799552) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(C(F)(F)F)n2C)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MLAFGWPTNHFMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O3S2/c1-5-25(6-2)30(27,28)13-9-12(8-7-11(13)3)21-14(26)10-29-16-23-22-15(24(16)4)17(18,19)20/h7-9H,5-6,10H2,1-4H3,(H,21,26).
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.52 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4799552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).