methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate

C12H16BrNO5S2 — CID 79931537

IUPACmethyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2cc(C)c(Br)s2)CCO1
InChIInChI=1S/C12H16BrNO5S2/c1-8-5-11(20-12(8)13)21(16,17)14-3-4-19-9(7-14)6-10(15)18-2/h5,9H,3-4,6-7H2,1-2H3
InChIKeyQMWMGBHMAWIHOU-UHFFFAOYSA-N
MW398.30 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate

methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate (PubChem CID 79931537) has the molecular formula C12H16BrNO5S2 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate
PubChem CID79931537
Molecular FormulaC12H16BrNO5S2
Molecular Weight398.30 g/mol
Exact Mass396.97
IUPAC Namemethyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2cc(C)c(Br)s2)CCO1
InChIInChI=1S/C12H16BrNO5S2/c1-8-5-11(20-12(8)13)21(16,17)14-3-4-19-9(7-14)6-10(15)18-2/h5,9H,3-4,6-7H2,1-2H3
InChIKeyQMWMGBHMAWIHOU-UHFFFAOYSA-N
XLogP1.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate
CID 79765579
methyl 2-[4-(3-methylphenyl)sulfonylmorpholin-2-yl]acetate
CID 79764305
methyl 2-[4-(benzenesulfonyl)morpholin-2-yl]acetate
CID 79771144
methyl 2-[4-(ethylsulfamoyl)morpholin-2-yl]acetate
CID 115678021
methyl 5-bromo-4-(2-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
CID 42960423
methyl 2-(4-propan-2-ylsulfonylmorpholin-2-yl)acetate
CID 79769803
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896891
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-(chloromethyl)pyrrolidine
CID 79988757
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978133
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3-ethylpiperidin-4-one
CID 114508506
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methylurea
CID 79998589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate (CID 79931537) is methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2cc(C)c(Br)s2)CCO1.
What is the InChIKey of methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate?
The InChIKey is QMWMGBHMAWIHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S2/c1-8-5-11(20-12(8)13)21(16,17)14-3-4-19-9(7-14)6-10(15)18-2/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate?
methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate has a molecular weight of 398.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylmorpholin-2-yl]acetate is sourced from PubChem (CID 79931537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).