(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

C12H16N2O3S2 — CID 66383330

IUPAC(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O3S2/c1-19(16,17)11-8-18-7-6-14(11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3
InChIKeyRRTNPSVNXGBDPE-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.83
Rot. Bonds2

About (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone

(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 66383330) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
PubChem CID66383330
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O3S2/c1-19(16,17)11-8-18-7-6-14(11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3
InChIKeyRRTNPSVNXGBDPE-UHFFFAOYSA-N
XLogP0.83
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.83
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

(4-hydrazinylphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383483
(6-ethylsulfanyl-3-pyridinyl)-[(3S)-3-methylsulfonylthiomorpholin-4-yl]methanone
CID 125131191
(4-amino-1-methylpyrazol-3-yl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66370150
(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66382642
5-(3-methylsulfonylthiomorpholine-4-carbonyl)furan-3-carboxylic acid
CID 104607707
(6-chloropyridazin-3-yl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66383223
2-[3-(3-methylsulfonylthiomorpholine-4-carbonyl)phenoxy]acetic acid
CID 119186354
4-amino-2-(3-methylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66382315
(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378521
(4-fluoro-2-hydroxyphenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103888895
(3-bromo-2-pyridinyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 107519120
(2-bromo-4-chlorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 103765707

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone (CID 66383330) is (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is CS(=O)(=O)C1CSCCN1C(=O)c1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is RRTNPSVNXGBDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-19(16,17)11-8-18-7-6-14(11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3.
What are the key properties of (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone?
(4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 300.40 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 66383330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).