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

C27H23BrN2O5S — CID 110828965

IUPAC2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C27H23BrN2O5S/c28-20-12-10-18(11-13-20)26(32)27-25(22-8-1-2-9-24(22)35-27)29-17-23(31)19-6-5-7-21(16-19)36(33,34)30-14-3-4-15-30/h1-2,5-13,16,29H,3-4,14-15,17H2
InChIKeyPXNWVELJJJOGBN-UHFFFAOYSA-N
MW567.46 g/mol
LogP5.51
Rot. Bonds8

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

2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828965) has the molecular formula C27H23BrN2O5S and a molecular weight of 567.46 g/mol. Its IUPAC name is 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828965
Molecular FormulaC27H23BrN2O5S
Molecular Weight567.46 g/mol
Exact Mass566.05
IUPAC Name2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C27H23BrN2O5S/c28-20-12-10-18(11-13-20)26(32)27-25(22-8-1-2-9-24(22)35-27)29-17-23(31)19-6-5-7-21(16-19)36(33,34)30-14-3-4-15-30/h1-2,5-13,16,29H,3-4,14-15,17H2
InChIKeyPXNWVELJJJOGBN-UHFFFAOYSA-N
XLogP5.51
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone with MolForge

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Related Compounds

ethyl 1-[3-[2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830329
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829004
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828005
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-(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
N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110829261
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
2-[[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]amino]-1-(4-chlorophenyl)ethanone
CID 110825260
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-methylphenyl)ethanone
CID 110825903

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110828965) is 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is O=C(CNc1c(C(=O)c2ccc(Br)cc2)oc2ccccc12)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is PXNWVELJJJOGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O5S/c28-20-12-10-18(11-13-20)26(32)27-25(22-8-1-2-9-24(22)35-27)29-17-23(31)19-6-5-7-21(16-19)36(33,34)30-14-3-4-15-30/h1-2,5-13,16,29H,3-4,14-15,17H2.
What are the key properties of 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 567.46 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).