[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C21H23BrN2O7S — CID 2361532

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23BrN2O7S/c1-29-17-5-2-15(3-6-17)13-23-20(25)14-31-21(26)16-4-7-18(22)19(12-16)32(27,28)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)
InChIKeyLENJGQLCFXFKIE-UHFFFAOYSA-N
MW527.39 g/mol
LogP1.95
Rot. Bonds8

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2361532) has the molecular formula C21H23BrN2O7S and a molecular weight of 527.39 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2361532
Molecular FormulaC21H23BrN2O7S
Molecular Weight527.39 g/mol
Exact Mass526.04
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C21H23BrN2O7S/c1-29-17-5-2-15(3-6-17)13-23-20(25)14-31-21(26)16-4-7-18(22)19(12-16)32(27,28)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25)
InChIKeyLENJGQLCFXFKIE-UHFFFAOYSA-N
XLogP1.95
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 11719679
2-[(4-Methoxybenzyl)amino]-2-oxoethyl 4-bromobenzoate
CID 2364469
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3000094
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6071436
2-[[(2-Methoxyphenyl)methyl]amino]-2-oxoethyl 3-[(diethylamino)sulfonyl]benzoate
CID 7044363
N-(cyclohexylmethyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
CID 2083235
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346448
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2346628
[2-[Benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2357511
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2364265
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3249183
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2715372

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 2361532) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(CNC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LENJGQLCFXFKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O7S/c1-29-17-5-2-15(3-6-17)13-23-20(25)14-31-21(26)16-4-7-18(22)19(12-16)32(27,28)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,23,25).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 527.39 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2361532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).