2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C30H29BrN2O6S — CID 110829280

IUPAC2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1Br
InChIInChI=1S/C30H29BrN2O6S/c1-19-12-14-33(15-13-19)40(36,37)22-7-5-6-20(16-22)25(34)18-32-28-23-8-3-4-9-26(23)39-30(28)29(35)21-10-11-27(38-2)24(31)17-21/h3-11,16-17,19,32H,12-15,18H2,1-2H3
InChIKeyLQWGKFIROIFUIZ-UHFFFAOYSA-N
MW625.54 g/mol
LogP6.15
Rot. Bonds9

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

2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110829280) has the molecular formula C30H29BrN2O6S and a molecular weight of 625.54 g/mol. Its IUPAC name is 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110829280
Molecular FormulaC30H29BrN2O6S
Molecular Weight625.54 g/mol
Exact Mass624.09
IUPAC Name2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1Br
InChIInChI=1S/C30H29BrN2O6S/c1-19-12-14-33(15-13-19)40(36,37)22-7-5-6-20(16-22)25(34)18-32-28-23-8-3-4-9-26(23)39-30(28)29(35)21-10-11-27(38-2)24(31)17-21/h3-11,16-17,19,32H,12-15,18H2,1-2H3
InChIKeyLQWGKFIROIFUIZ-UHFFFAOYSA-N
XLogP6.15
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.54
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829556
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
N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110829261
2-[[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829398
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828005
(3-bromo-4-methoxyphenyl)-[3-[(2-methylphenyl)methylamino]-1-benzofuran-2-yl]methanone
CID 110827348
2-(2,5-dimethoxyanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824762
N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
CID 110828028
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(4-chlorophenyl)acetamide
CID 139582504
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]thiophene-2-carboxamide
CID 19114824

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110829280) is 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is COc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1Br.
What is the InChIKey of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is LQWGKFIROIFUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O6S/c1-19-12-14-33(15-13-19)40(36,37)22-7-5-6-20(16-22)25(34)18-32-28-23-8-3-4-9-26(23)39-30(28)29(35)21-10-11-27(38-2)24(31)17-21/h3-11,16-17,19,32H,12-15,18H2,1-2H3.
What are the key properties of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 625.54 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110829280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).