(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C21H21BrN2O4S — CID 46431094

IUPAC(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc4cc(Br)ccc4o3)CC2)cc1
InChIInChI=1S/C21H21BrN2O4S/c1-15-3-6-18(7-4-15)29(26,27)24-10-2-9-23(11-12-24)21(25)20-14-16-13-17(22)5-8-19(16)28-20/h3-8,13-14H,2,9-12H2,1H3
InChIKeyIXYGHQLFPWAJSV-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.04
Rot. Bonds3

About (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 46431094) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID46431094
Molecular FormulaC21H21BrN2O4S
Molecular Weight477.38 g/mol
Exact Mass476.04
IUPAC Name(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc4cc(Br)ccc4o3)CC2)cc1
InChIInChI=1S/C21H21BrN2O4S/c1-15-3-6-18(7-4-15)29(26,27)24-10-2-9-23(11-12-24)21(25)20-14-16-13-17(22)5-8-19(16)28-20/h3-8,13-14H,2,9-12H2,1H3
InChIKeyIXYGHQLFPWAJSV-UHFFFAOYSA-N
XLogP4.04
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 46437678
[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 78865868
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929837
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929335
2-[4-(5-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 55648413
(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55917664
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-benzofuran-2-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641275
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
1-[4-(6-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 84576524

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 46431094) is (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc4cc(Br)ccc4o3)CC2)cc1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is IXYGHQLFPWAJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-15-3-6-18(7-4-15)29(26,27)24-10-2-9-23(11-12-24)21(25)20-14-16-13-17(22)5-8-19(16)28-20/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 477.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46431094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).