1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane

C15H20N2O3S — CID 71858318

IUPAC1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-16-8-5-9-17(11-10-16)21(18,19)15-12-13-6-3-4-7-14(13)20-15/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyPVDWDPMWAHEXEG-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.15
Rot. Bonds3

About 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane

1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane (PubChem CID 71858318) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane
PubChem CID71858318
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C15H20N2O3S/c1-2-16-8-5-9-17(11-10-16)21(18,19)15-12-13-6-3-4-7-14(13)20-15/h3-4,6-7,12H,2,5,8-11H2,1H3
InChIKeyPVDWDPMWAHEXEG-UHFFFAOYSA-N
XLogP2.15
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane?
The IUPAC name of 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane (CID 71858318) is 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane.
What is the SMILES notation for 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane?
The canonical SMILES for 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane is CCN1CCCN(S(=O)(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane?
The InChIKey is PVDWDPMWAHEXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-16-8-5-9-17(11-10-16)21(18,19)15-12-13-6-3-4-7-14(13)20-15/h3-4,6-7,12H,2,5,8-11H2,1H3.
What are the key properties of 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane?
1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane has a molecular weight of 308.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylsulfonyl)-4-ethyl-1,4-diazepane is sourced from PubChem (CID 71858318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).