N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

C24H26ClN5O5S2 — CID 3628974

IUPACN-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H26ClN5O5S2/c1-17(31)26-10-9-23-27-28-24(30(23)20-4-2-3-19(25)15-20)36-16-22(32)18-5-7-21(8-6-18)37(33,34)29-11-13-35-14-12-29/h2-8,15H,9-14,16H2,1H3,(H,26,31)
InChIKeyRJCCCMYIBINNTR-UHFFFAOYSA-N
MW564.09 g/mol
LogP2.60
Rot. Bonds10

About N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3628974) has the molecular formula C24H26ClN5O5S2 and a molecular weight of 564.09 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID3628974
Molecular FormulaC24H26ClN5O5S2
Molecular Weight564.09 g/mol
Exact Mass563.11
IUPAC NameN-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1cccc(Cl)c1
InChIInChI=1S/C24H26ClN5O5S2/c1-17(31)26-10-9-23-27-28-24(30(23)20-4-2-3-19(25)15-20)36-16-22(32)18-5-7-21(8-6-18)37(33,34)29-11-13-35-14-12-29/h2-8,15H,9-14,16H2,1H3,(H,26,31)
InChIKeyRJCCCMYIBINNTR-UHFFFAOYSA-N
XLogP2.60
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[2-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4564631
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-[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-[5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5058003
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4547591
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
N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4226286
N-[3-[4-(1,3-benzodioxol-5-yl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 3272886
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 2537618
N-[2-[4-(3-chloro-4-methylphenyl)-5-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3522556
N-[2-[4-(2-methoxyphenyl)-5-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4119851

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3628974) is N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is CC(=O)NCCc1nnc(SCC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1cccc(Cl)c1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is RJCCCMYIBINNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O5S2/c1-17(31)26-10-9-23-27-28-24(30(23)20-4-2-3-19(25)15-20)36-16-22(32)18-5-7-21(8-6-18)37(33,34)29-11-13-35-14-12-29/h2-8,15H,9-14,16H2,1H3,(H,26,31).
What are the key properties of N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 564.09 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3628974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).