4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C14H20N2O3S — CID 2323687

IUPAC4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-2-19-12-7-9-13(10-8-12)20(17,18)16-14-6-4-3-5-11-15-14/h7-10H,2-6,11H2,1H3,(H,15,16)
InChIKeyFQHZHQTXYZZUNS-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.34
Rot. Bonds4

About 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 2323687) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID2323687
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-2-19-12-7-9-13(10-8-12)20(17,18)16-14-6-4-3-5-11-15-14/h7-10H,2-6,11H2,1H3,(H,15,16)
InChIKeyFQHZHQTXYZZUNS-UHFFFAOYSA-N
XLogP2.34
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 2323687) is 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is FQHZHQTXYZZUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-19-12-7-9-13(10-8-12)20(17,18)16-14-6-4-3-5-11-15-14/h7-10H,2-6,11H2,1H3,(H,15,16).
What are the key properties of 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 2323687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).