1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H22N4O4S2 — CID 7675778

IUPAC1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H22N4O4S2/c1-13(2)21-12-18-19-17(21)26-11-16(22)14-3-5-15(6-4-14)27(23,24)20-7-9-25-10-8-20/h3-6,12-13H,7-11H2,1-2H3
InChIKeyBLEOUSSYTPATFQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.85
Rot. Bonds7

About 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7675778) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7675778
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(C)n1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H22N4O4S2/c1-13(2)21-12-18-19-17(21)26-11-16(22)14-3-5-15(6-4-14)27(23,24)20-7-9-25-10-8-20/h3-6,12-13H,7-11H2,1-2H3
InChIKeyBLEOUSSYTPATFQ-UHFFFAOYSA-N
XLogP1.85
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 2537618
1-(4-phenylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819261
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2336442
2-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
CID 57373716
1-(4-acetylphenyl)-2-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 162164234
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4819254
methyl 3-(4-morpholin-4-ylsulfonylphenyl)-3-oxopropanoate
CID 118538510
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917
2-[[5-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3170433
N-[2-[4-(3-chlorophenyl)-5-[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 3628974
N-[1-(4-methylsulfonylphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 133189658
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7675778) is 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BLEOUSSYTPATFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-13(2)21-12-18-19-17(21)26-11-16(22)14-3-5-15(6-4-14)27(23,24)20-7-9-25-10-8-20/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylsulfonylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7675778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).