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

C12H14F2N2O2S — CID 2386040

IUPAC2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2N2O2S/c13-9-5-6-10(14)11(8-9)19(17,18)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyWTEADMRZTVBWJC-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.22
Rot. Bonds2

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

2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 2386040) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID2386040
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2N2O2S/c13-9-5-6-10(14)11(8-9)19(17,18)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyWTEADMRZTVBWJC-UHFFFAOYSA-N
XLogP2.22
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 2322159
N-(3,4-dihydro-2H-pyrrol-5-yl)-2,4-difluorobenzenesulfonamide
CID 2330843
2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 2354443
N'-Cyclopentyl-2,2,2-trifluoro-N-(phenylsulfonyl)acetimidamide
CID 1587622
N-(3,4-dihydro-2H-pyrrol-5-yl)-4-fluorobenzenesulfonamide
CID 2321602
N-(3,4-dihydro-2H-pyrrol-5-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 706551
2-(4-Fluorobenzenesulfonamido)ethanimidamide hydrochloride
CID 71756819
N'-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonohydrazide
CID 2314421
4-fluoro-N-(2,3,4,5,6,7-hexahydroazocin-8-yl)-2-methylbenzenesulfonamide
CID 2331318
n-(5-Aminopentyl)-2,4-difluorobenzenesulfonamide
CID 17859838
n-(6-Aminohexyl)-2,4-difluorobenzenesulfonamide
CID 17859878
2-amino-2-(4-fluorophenyl)sulfonylimino-N-methylethanimidoyl chloride
CID 173381631

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 2386040) is 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=S(=O)(NC1=NCCCCC1)c1cc(F)ccc1F.
What is the InChIKey of 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is WTEADMRZTVBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c13-9-5-6-10(14)11(8-9)19(17,18)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16).
What are the key properties of 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 2386040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).