4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline

C14H22N2O3S2 — CID 104957681

IUPAC4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
SMILESC[C@@H]1CN(S(=O)(=O)CCSc2ccc(N)cc2)C[C@H](C)O1
InChIInChI=1S/C14H22N2O3S2/c1-11-9-16(10-12(2)19-11)21(17,18)8-7-20-14-5-3-13(15)4-6-14/h3-6,11-12H,7-10,15H2,1-2H3/t11-,12+
InChIKeyOMPMDVQWZGIPIN-TXEJJXNPSA-N
MW330.47 g/mol
LogP1.80
Rot. Bonds5

About 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline

4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline (PubChem CID 104957681) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline.

Molecular Properties

Compound Name4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
PubChem CID104957681
Molecular FormulaC14H22N2O3S2
Molecular Weight330.47 g/mol
Exact Mass330.11
IUPAC Name4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
SMILESC[C@@H]1CN(S(=O)(=O)CCSc2ccc(N)cc2)C[C@H](C)O1
InChIInChI=1S/C14H22N2O3S2/c1-11-9-16(10-12(2)19-11)21(17,18)8-7-20-14-5-3-13(15)4-6-14/h3-6,11-12H,7-10,15H2,1-2H3/t11-,12+
InChIKeyOMPMDVQWZGIPIN-TXEJJXNPSA-N
XLogP1.80
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol
CID 107212892
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
[4-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]phenyl]methanamine
CID 43105697
N-[2-(4-aminophenyl)ethyl]-2,6-dimethylmorpholine-4-sulfonamide;hydrochloride
CID 120715648
(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
CID 66394213
2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 83003734
4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine
CID 2935352
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2,2-dimethylpropan-1-amine
CID 95177772
[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]phenyl]methanol
CID 104961468
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51938857
1-(2,6-dimethylmorpholin-4-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 17187441

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline?
The IUPAC name of 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline (CID 104957681) is 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline.
What is the SMILES notation for 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline?
The canonical SMILES for 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline is C[C@@H]1CN(S(=O)(=O)CCSc2ccc(N)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline?
The InChIKey is OMPMDVQWZGIPIN-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-11-9-16(10-12(2)19-11)21(17,18)8-7-20-14-5-3-13(15)4-6-14/h3-6,11-12H,7-10,15H2,1-2H3/t11-,12+.
What are the key properties of 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline?
4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline has a molecular weight of 330.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline is sourced from PubChem (CID 104957681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).