4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine

C22H30F3N3O4S3 — CID 156737141

IUPAC4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine
SMILESC=S(N)(=O)c1ccc(N)c(S(=O)(=O)C(F)(F)F)c1.c1ccc(SCCCCN2CCOCC2)cc1
InChIInChI=1S/C14H21NOS.C8H9F3N2O3S2/c1-2-6-14(7-3-1)17-13-5-4-8-15-9-11-16-12-10-15;1-17(13,14)5-2-3-6(12)7(4-5)18(15,16)8(9,10)11/h1-3,6-7H,4-5,8-13H2;2-4H,1,12H2,(H2,13,14)
InChIKeyJABSTYKZLMJGEZ-UHFFFAOYSA-N
MW553.69 g/mol
LogP3.40
Rot. Bonds8

About 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine

4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine (PubChem CID 156737141) has the molecular formula C22H30F3N3O4S3 and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine.

Molecular Properties

Compound Name4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine
PubChem CID156737141
Molecular FormulaC22H30F3N3O4S3
Molecular Weight553.69 g/mol
Exact Mass553.14
IUPAC Name4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine
SMILESC=S(N)(=O)c1ccc(N)c(S(=O)(=O)C(F)(F)F)c1.c1ccc(SCCCCN2CCOCC2)cc1
InChIInChI=1S/C14H21NOS.C8H9F3N2O3S2/c1-2-6-14(7-3-1)17-13-5-4-8-15-9-11-16-12-10-15;1-17(13,14)5-2-3-6(12)7(4-5)18(15,16)8(9,10)11/h1-3,6-7H,4-5,8-13H2;2-4H,1,12H2,(H2,13,14)
InChIKeyJABSTYKZLMJGEZ-UHFFFAOYSA-N
XLogP3.40
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylsulfanylbutyl)morpholine
CID 2993740
4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 25058454
3-amino-4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348206
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine chloride
CID 53351645
4-methyl-1-(4-phenylsulfanylbutyl)piperidine-4-carboxylic acid
CID 175209892
4-[[4-[4-(3-diphenoxyphosphorylpropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155100965
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167
N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 162560198
7-[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 170329410
2-[[(2R)-1-phenylsulfanyl-4-pyrrolidin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 68732956

Frequently Asked Questions

What is the IUPAC name of 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine?
The IUPAC name of 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine (CID 156737141) is 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine.
What is the SMILES notation for 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine?
The canonical SMILES for 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine is C=S(N)(=O)c1ccc(N)c(S(=O)(=O)C(F)(F)F)c1.c1ccc(SCCCCN2CCOCC2)cc1.
What is the InChIKey of 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine?
The InChIKey is JABSTYKZLMJGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS.C8H9F3N2O3S2/c1-2-6-14(7-3-1)17-13-5-4-8-15-9-11-16-12-10-15;1-17(13,14)5-2-3-6(12)7(4-5)18(15,16)8(9,10)11/h1-3,6-7H,4-5,8-13H2;2-4H,1,12H2,(H2,13,14).
What are the key properties of 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine?
4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine has a molecular weight of 553.69 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(amino-methylidene-oxo-λ6-sulfanyl)-2-(trifluoromethylsulfonyl)aniline;4-(4-phenylsulfanylbutyl)morpholine is sourced from PubChem (CID 156737141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).