2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone

C28H25BrN2O7S — CID 110829556

IUPAC2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1Br
InChIInChI=1S/C28H25BrN2O7S/c1-36-25-10-9-19(16-22(25)29)27(33)28-26(21-7-2-3-8-24(21)38-28)30-17-23(32)18-5-4-6-20(15-18)39(34,35)31-11-13-37-14-12-31/h2-10,15-16,30H,11-14,17H2,1H3
InChIKeyOLMCIXCYBTUGDH-UHFFFAOYSA-N
MW613.49 g/mol
LogP4.75
Rot. Bonds9

About 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone

2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone (PubChem CID 110829556) has the molecular formula C28H25BrN2O7S and a molecular weight of 613.49 g/mol. Its IUPAC name is 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
PubChem CID110829556
Molecular FormulaC28H25BrN2O7S
Molecular Weight613.49 g/mol
Exact Mass612.06
IUPAC Name2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1Br
InChIInChI=1S/C28H25BrN2O7S/c1-36-25-10-9-19(16-22(25)29)27(33)28-26(21-7-2-3-8-24(21)38-28)30-17-23(32)18-5-4-6-20(15-18)39(34,35)31-11-13-37-14-12-31/h2-10,15-16,30H,11-14,17H2,1H3
InChIKeyOLMCIXCYBTUGDH-UHFFFAOYSA-N
XLogP4.75
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829004
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829280
2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828965
ethyl 1-[3-[2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830329
2-(2,5-dimethoxyanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824762
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828005
2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829398
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
(3-bromo-4-methoxyphenyl)-[3-[(2-methylphenyl)methylamino]-1-benzofuran-2-yl]methanone
CID 110827348
N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110829261
N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
CID 110828028
2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone (CID 110829556) is 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone is COc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1Br.
What is the InChIKey of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone?
The InChIKey is OLMCIXCYBTUGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O7S/c1-36-25-10-9-19(16-22(25)29)27(33)28-26(21-7-2-3-8-24(21)38-28)30-17-23(32)18-5-4-6-20(15-18)39(34,35)31-11-13-37-14-12-31/h2-10,15-16,30H,11-14,17H2,1H3.
What are the key properties of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone?
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone has a molecular weight of 613.49 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-morpholin-4-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110829556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).