2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline

C11H15BrN2O3S2 — CID 81414813

IUPAC2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C11H15BrN2O3S2/c1-17-10-6-8(12)9(13)7-11(10)19(15,16)14-2-4-18-5-3-14/h6-7H,2-5,13H2,1H3
InChIKeyXMVRHOLFPRBFGR-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.78
Rot. Bonds3

About 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline

2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline (PubChem CID 81414813) has the molecular formula C11H15BrN2O3S2 and a molecular weight of 367.29 g/mol. Its IUPAC name is 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline.

Molecular Properties

Compound Name2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline
PubChem CID81414813
Molecular FormulaC11H15BrN2O3S2
Molecular Weight367.29 g/mol
Exact Mass365.97
IUPAC Name2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N1CCSCC1
InChIInChI=1S/C11H15BrN2O3S2/c1-17-10-6-8(12)9(13)7-11(10)19(15,16)14-2-4-18-5-3-14/h6-7H,2-5,13H2,1H3
InChIKeyXMVRHOLFPRBFGR-UHFFFAOYSA-N
XLogP1.78
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline?
The IUPAC name of 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline (CID 81414813) is 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline.
What is the SMILES notation for 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline?
The canonical SMILES for 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline is COc1cc(Br)c(N)cc1S(=O)(=O)N1CCSCC1.
What is the InChIKey of 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline?
The InChIKey is XMVRHOLFPRBFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S2/c1-17-10-6-8(12)9(13)7-11(10)19(15,16)14-2-4-18-5-3-14/h6-7H,2-5,13H2,1H3.
What are the key properties of 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline?
2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline has a molecular weight of 367.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline is sourced from PubChem (CID 81414813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).