4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one

C14H19ClN2O2S — CID 79149550

IUPAC4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one
SMILESNc1ccc(SCCCC(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c15-12-10-11(3-4-13(12)16)20-9-1-2-14(18)17-5-7-19-8-6-17/h3-4,10H,1-2,5-9,16H2
InChIKeyZLSPLQAOQUQDMJ-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.65
Rot. Bonds5

About 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one

4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one (PubChem CID 79149550) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one
PubChem CID79149550
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one
SMILESNc1ccc(SCCCC(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C14H19ClN2O2S/c15-12-10-11(3-4-13(12)16)20-9-1-2-14(18)17-5-7-19-8-6-17/h3-4,10H,1-2,5-9,16H2
InChIKeyZLSPLQAOQUQDMJ-UHFFFAOYSA-N
XLogP2.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-chlorophenyl)sulfanylbutanehydrazide
CID 79149650
4-[(3-amino-2-pyridinyl)sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 43300198
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
4-(4-chlorophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119400537
4-(3-amino-4-hydroxyphenyl)-1-morpholin-4-ylbutan-1-one
CID 67900368
4-(4-chlorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 4851834
2-chloro-4-pentylsulfanylaniline
CID 79149939
2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline
CID 79150235
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
CID 114472752

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one (CID 79149550) is 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one is Nc1ccc(SCCCC(=O)N2CCOCC2)cc1Cl.
What is the InChIKey of 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one?
The InChIKey is ZLSPLQAOQUQDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c15-12-10-11(3-4-13(12)16)20-9-1-2-14(18)17-5-7-19-8-6-17/h3-4,10H,1-2,5-9,16H2.
What are the key properties of 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one?
4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one has a molecular weight of 314.84 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenyl)sulfanyl-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 79149550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).