(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C17H18BrNO5S2 — CID 47035280

IUPAC(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(Br)c1
InChIInChI=1S/C17H18BrNO5S2/c1-12-2-3-14(26(21,22)19-4-6-23-7-5-19)9-15(12)17(20)24-10-13-8-16(18)25-11-13/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyGXJULNCLTZJELF-UHFFFAOYSA-N
MW460.37 g/mol
LogP3.20
Rot. Bonds5

About (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 47035280) has the molecular formula C17H18BrNO5S2 and a molecular weight of 460.37 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID47035280
Molecular FormulaC17H18BrNO5S2
Molecular Weight460.37 g/mol
Exact Mass458.98
IUPAC Name(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(Br)c1
InChIInChI=1S/C17H18BrNO5S2/c1-12-2-3-14(26(21,22)19-4-6-23-7-5-19)9-15(12)17(20)24-10-13-8-16(18)25-11-13/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyGXJULNCLTZJELF-UHFFFAOYSA-N
XLogP3.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528770
2-(4-methoxyphenoxy)ethyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2652262
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 8761995
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2123086
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528817
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478788
(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 7803565

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 47035280) is (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1csc(Br)c1.
What is the InChIKey of (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GXJULNCLTZJELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5S2/c1-12-2-3-14(26(21,22)19-4-6-23-7-5-19)9-15(12)17(20)24-10-13-8-16(18)25-11-13/h2-3,8-9,11H,4-7,10H2,1H3.
What are the key properties of (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 460.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 47035280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).