1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane

C21H23FN2O3S — CID 24737280

IUPAC1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C21H23FN2O3S/c1-28(25,26)24-9-3-8-23(10-11-24)15-20-14-18-12-17(6-7-21(18)27-20)16-4-2-5-19(22)13-16/h2,4-7,12-14H,3,8-11,15H2,1H3
InChIKeyIIVSBKRBWBXRKD-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.71
Rot. Bonds4

About 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane

1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 24737280) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID24737280
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C21H23FN2O3S/c1-28(25,26)24-9-3-8-23(10-11-24)15-20-14-18-12-17(6-7-21(18)27-20)16-4-2-5-19(22)13-16/h2,4-7,12-14H,3,8-11,15H2,1H3
InChIKeyIIVSBKRBWBXRKD-UHFFFAOYSA-N
XLogP3.71
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane (CID 24737280) is 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1.
What is the InChIKey of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is IIVSBKRBWBXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-28(25,26)24-9-3-8-23(10-11-24)15-20-14-18-12-17(6-7-21(18)27-20)16-4-2-5-19(22)13-16/h2,4-7,12-14H,3,8-11,15H2,1H3.
What are the key properties of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane?
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 402.49 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 24737280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).