(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C13H15BrClNO3S2 — CID 107952633

IUPAC(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H15BrClNO3S2/c1-2-21(18,19)12-8-20-4-3-16(12)13(17)9-5-10(14)7-11(15)6-9/h5-7,12H,2-4,8H2,1H3
InChIKeyPXFXSZJNZCTSSC-UHFFFAOYSA-N
MW412.76 g/mol
LogP3.05
Rot. Bonds3

About (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 107952633) has the molecular formula C13H15BrClNO3S2 and a molecular weight of 412.76 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID107952633
Molecular FormulaC13H15BrClNO3S2
Molecular Weight412.76 g/mol
Exact Mass410.94
IUPAC Name(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C13H15BrClNO3S2/c1-2-21(18,19)12-8-20-4-3-16(12)13(17)9-5-10(14)7-11(15)6-9/h5-7,12H,2-4,8H2,1H3
InChIKeyPXFXSZJNZCTSSC-UHFFFAOYSA-N
XLogP3.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 107952633) is (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is PXFXSZJNZCTSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3S2/c1-2-21(18,19)12-8-20-4-3-16(12)13(17)9-5-10(14)7-11(15)6-9/h5-7,12H,2-4,8H2,1H3.
What are the key properties of (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 412.76 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chlorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107952633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).