N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide

C14H22N2O3S — CID 55571263

IUPACN-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide
SMILESO=S(=O)(NC1CCCc2occc21)N1CCCCCC1
InChIInChI=1S/C14H22N2O3S/c17-20(18,16-9-3-1-2-4-10-16)15-13-6-5-7-14-12(13)8-11-19-14/h8,11,13,15H,1-7,9-10H2
InChIKeyPNOKIHRNQNTYOO-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.37
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide

N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide (PubChem CID 55571263) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide
PubChem CID55571263
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide
SMILESO=S(=O)(NC1CCCc2occc21)N1CCCCCC1
InChIInChI=1S/C14H22N2O3S/c17-20(18,16-9-3-1-2-4-10-16)15-13-6-5-7-14-12(13)8-11-19-14/h8,11,13,15H,1-7,9-10H2
InChIKeyPNOKIHRNQNTYOO-UHFFFAOYSA-N
XLogP2.37
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide (CID 55571263) is N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide is O=S(=O)(NC1CCCc2occc21)N1CCCCCC1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide?
The InChIKey is PNOKIHRNQNTYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c17-20(18,16-9-3-1-2-4-10-16)15-13-6-5-7-14-12(13)8-11-19-14/h8,11,13,15H,1-7,9-10H2.
What are the key properties of N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide?
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide has a molecular weight of 298.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)azepane-1-sulfonamide is sourced from PubChem (CID 55571263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).