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

C19H27N5O4S2 — CID 3578822

IUPACN-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCNC(C)=O)n2C)cc1
InChIInChI=1S/C19H27N5O4S2/c1-5-24(6-2)30(27,28)16-9-7-15(8-10-16)17(26)13-29-19-22-21-18(23(19)4)11-12-20-14(3)25/h7-10H,5-6,11-13H2,1-4H3,(H,20,25)
InChIKeyNOKCIESWRWGRNC-UHFFFAOYSA-N
MW453.59 g/mol
LogP1.50
Rot. Bonds11

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

N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3578822) has the molecular formula C19H27N5O4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID3578822
Molecular FormulaC19H27N5O4S2
Molecular Weight453.59 g/mol
Exact Mass453.15
IUPAC NameN-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCNC(C)=O)n2C)cc1
InChIInChI=1S/C19H27N5O4S2/c1-5-24(6-2)30(27,28)16-9-7-15(8-10-16)17(26)13-29-19-22-21-18(23(19)4)11-12-20-14(3)25/h7-10H,5-6,11-13H2,1-4H3,(H,20,25)
InChIKeyNOKCIESWRWGRNC-UHFFFAOYSA-N
XLogP1.50
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 4054858
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-[2-[5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4663078
N,N-diethyl-3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082373
N-[2-[4-(4-ethoxyphenyl)-5-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4583672
4-(diethylsulfamoyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86930090
N-[2-[5-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-(4-iodophenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4106159
N-[2-[4-(3,4-dimethylphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4244263
N-[2-[4-(4-chlorophenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5103790
3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1255710
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3578822) is N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CSc2nnc(CCNC(C)=O)n2C)cc1.
What is the InChIKey of N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is NOKCIESWRWGRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S2/c1-5-24(6-2)30(27,28)16-9-7-15(8-10-16)17(26)13-29-19-22-21-18(23(19)4)11-12-20-14(3)25/h7-10H,5-6,11-13H2,1-4H3,(H,20,25).
What are the key properties of N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 1.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-[4-(diethylsulfamoyl)phenyl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3578822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).