1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane

C22H26N2O4S — CID 66893572

IUPAC1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)c1cc(CN2CCCNCC2)c2occc2c1
InChIInChI=1S/C22H26N2O4S/c1-16-4-5-20(27-2)21(12-16)29(25,26)19-13-17-6-11-28-22(17)18(14-19)15-24-9-3-7-23-8-10-24/h4-6,11-14,23H,3,7-10,15H2,1-2H3
InChIKeyALDMJOLHPMQFMI-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.38
Rot. Bonds5

About 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane

1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane (PubChem CID 66893572) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
PubChem CID66893572
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)c1cc(CN2CCCNCC2)c2occc2c1
InChIInChI=1S/C22H26N2O4S/c1-16-4-5-20(27-2)21(12-16)29(25,26)19-13-17-6-11-28-22(17)18(14-19)15-24-9-3-7-23-8-10-24/h4-6,11-14,23H,3,7-10,15H2,1-2H3
InChIKeyALDMJOLHPMQFMI-UHFFFAOYSA-N
XLogP3.38
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane with MolForge

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Related Compounds

(2-methoxy-5-methylphenyl) 7-(piperazin-1-ylmethyl)-1-benzofuran-5-sulfonate;2,2,2-trifluoroacetic acid
CID 87897684
2-methoxy-5-methyl-N-[7-[(3-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide
CID 66893588
2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
CID 131728389
N-[7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-yl]thiophene-2-sulfonamide
CID 66893887
N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893978
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
[N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate
CID 91170254
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
CID 82305364
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane
CID 82301892

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane (CID 66893572) is 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane is COc1ccc(C)cc1S(=O)(=O)c1cc(CN2CCCNCC2)c2occc2c1.
What is the InChIKey of 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane?
The InChIKey is ALDMJOLHPMQFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-4-5-20(27-2)21(12-16)29(25,26)19-13-17-6-11-28-22(17)18(14-19)15-24-9-3-7-23-8-10-24/h4-6,11-14,23H,3,7-10,15H2,1-2H3.
What are the key properties of 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane?
1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane has a molecular weight of 414.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxy-5-methylphenyl)sulfonyl-1-benzofuran-7-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 66893572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).