(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C13H17BrN2O3S2 — CID 66378521

IUPAC(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)9-3-4-11(15)10(14)7-9/h3-4,7,12H,2,5-6,8,15H2,1H3
InChIKeyVPVSPLUPAHQWKU-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.98
Rot. Bonds3

About (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 66378521) has the molecular formula C13H17BrN2O3S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID66378521
Molecular FormulaC13H17BrN2O3S2
Molecular Weight393.33 g/mol
Exact Mass391.99
IUPAC Name(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)9-3-4-11(15)10(14)7-9/h3-4,7,12H,2,5-6,8,15H2,1H3
InChIKeyVPVSPLUPAHQWKU-UHFFFAOYSA-N
XLogP1.98
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.98
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

(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952633
[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376942
(4-amino-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 81245914
(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378146
(2-amino-6-chloro-4-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376811
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
(6-amino-5-chloro-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376616
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
(4-amino-1-methylpyrazol-3-yl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66384069
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
CID 66377198

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 66378521) is (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is VPVSPLUPAHQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S2/c1-2-21(18,19)12-8-20-6-5-16(12)13(17)9-3-4-11(15)10(14)7-9/h3-4,7,12H,2,5-6,8,15H2,1H3.
What are the key properties of (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 393.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 66378521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).