(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C13H15BrFNO3S2 — CID 107952634

IUPAC(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFNO3S2/c1-2-21(18,19)11-8-20-7-6-16(11)13(17)9-4-3-5-10(14)12(9)15/h3-5,11H,2,6-8H2,1H3
InChIKeyMORATZVPNSBGQZ-UHFFFAOYSA-N
MW396.30 g/mol
LogP2.54
Rot. Bonds3

About (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone

(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 107952634) has the molecular formula C13H15BrFNO3S2 and a molecular weight of 396.30 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID107952634
Molecular FormulaC13H15BrFNO3S2
Molecular Weight396.30 g/mol
Exact Mass394.97
IUPAC Name(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H15BrFNO3S2/c1-2-21(18,19)11-8-20-7-6-16(11)13(17)9-4-3-5-10(14)12(9)15/h3-5,11H,2,6-8H2,1H3
InChIKeyMORATZVPNSBGQZ-UHFFFAOYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378146
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(2,3-difluorophenyl)-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 66382642
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
(4-amino-3-pyridinyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 81245914
(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378521
[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376942
(4-chloro-2-hydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377184

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 107952634) is (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)c1cccc(Br)c1F.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is MORATZVPNSBGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3S2/c1-2-21(18,19)11-8-20-7-6-16(11)13(17)9-4-3-5-10(14)12(9)15/h3-5,11H,2,6-8H2,1H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 396.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107952634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).