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

C12H14F2N2O2S — CID 2354443

IUPAC2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O2S/c13-9-5-6-11(10(14)8-9)19(17,18)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyLNHMZCJCBXZGRE-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.22
Rot. Bonds2

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

2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 2354443) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID2354443
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2O2S/c13-9-5-6-11(10(14)8-9)19(17,18)16-12-4-2-1-3-7-15-12/h5-6,8H,1-4,7H2,(H,15,16)
InChIKeyLNHMZCJCBXZGRE-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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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 2354443) is 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is O=S(=O)(NC1=NCCCCC1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is LNHMZCJCBXZGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c13-9-5-6-11(10(14)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 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
2,4-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 2,4-difluoro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 2354443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).