(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C19H20BrNO5S — CID 2715867

IUPAC(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO5S/c1-14-2-7-17(27(23,24)21-8-10-25-11-9-21)12-18(14)19(22)26-13-15-3-5-16(20)6-4-15/h2-7,12H,8-11,13H2,1H3
InChIKeyITYZXVNFERVJJP-UHFFFAOYSA-N
MW454.34 g/mol
LogP3.14
Rot. Bonds5

About (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate

(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2715867) has the molecular formula C19H20BrNO5S and a molecular weight of 454.34 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2715867
Molecular FormulaC19H20BrNO5S
Molecular Weight454.34 g/mol
Exact Mass453.02
IUPAC Name(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO5S/c1-14-2-7-17(27(23,24)21-8-10-25-11-9-21)12-18(14)19(22)26-13-15-3-5-16(20)6-4-15/h2-7,12H,8-11,13H2,1H3
InChIKeyITYZXVNFERVJJP-UHFFFAOYSA-N
XLogP3.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromothiophen-3-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 47035280
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
(2-fluorophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2568864
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982
[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
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316042
[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

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 2715867) is (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ITYZXVNFERVJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5S/c1-14-2-7-17(27(23,24)21-8-10-25-11-9-21)12-18(14)19(22)26-13-15-3-5-16(20)6-4-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 454.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2715867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).