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

C28H25BrN2O6S — CID 110829004

IUPAC2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1Br
InChIInChI=1S/C28H25BrN2O6S/c1-36-25-12-11-19(16-22(25)29)27(33)28-26(21-9-2-3-10-24(21)37-28)30-17-23(32)18-7-6-8-20(15-18)38(34,35)31-13-4-5-14-31/h2-3,6-12,15-16,30H,4-5,13-14,17H2,1H3
InChIKeyBNTSJDDYSSFLQV-UHFFFAOYSA-N
MW597.49 g/mol
LogP5.51
Rot. Bonds9

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

2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110829004) has the molecular formula C28H25BrN2O6S and a molecular weight of 597.49 g/mol. Its IUPAC name is 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110829004
Molecular FormulaC28H25BrN2O6S
Molecular Weight597.49 g/mol
Exact Mass596.06
IUPAC Name2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1Br
InChIInChI=1S/C28H25BrN2O6S/c1-36-25-12-11-19(16-22(25)29)27(33)28-26(21-9-2-3-10-24(21)37-28)30-17-23(32)18-7-6-8-20(15-18)38(34,35)31-13-4-5-14-31/h2-3,6-12,15-16,30H,4-5,13-14,17H2,1H3
InChIKeyBNTSJDDYSSFLQV-UHFFFAOYSA-N
XLogP5.51
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.49
LogP ≤ 55.51
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-morpholin-4-ylsulfonylphenyl)ethanone
CID 110829556
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-(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
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
(3-bromo-4-methoxyphenyl)-[3-[(2-methylphenyl)methylamino]-1-benzofuran-2-yl]methanone
CID 110827348
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110829261
2-(2,5-dimethoxyanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824762

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110829004) is 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is COc1ccc(C(=O)c2oc3ccccc3c2NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1Br.
What is the InChIKey of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is BNTSJDDYSSFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O6S/c1-36-25-12-11-19(16-22(25)29)27(33)28-26(21-9-2-3-10-24(21)37-28)30-17-23(32)18-7-6-8-20(15-18)38(34,35)31-13-4-5-14-31/h2-3,6-12,15-16,30H,4-5,13-14,17H2,1H3.
What are the key properties of 2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 597.49 g/mol, XLogP of 5.51, 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-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110829004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).