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

C12H15FN2O2S — CID 2322159

IUPAC4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O2S/c13-10-5-7-11(8-6-10)18(16,17)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15)
InChIKeyWHFPEBJZORRDQG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.08
Rot. Bonds2

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

4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 2322159) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID2322159
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2O2S/c13-10-5-7-11(8-6-10)18(16,17)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15)
InChIKeyWHFPEBJZORRDQG-UHFFFAOYSA-N
XLogP2.08
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 2322159) is 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is WHFPEBJZORRDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c13-10-5-7-11(8-6-10)18(16,17)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15).
What are the key properties of 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 270.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 2322159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).