2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline

C16H17FN2O2S — CID 59309975

IUPAC2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CCCCc3ccccc32)ccc1F
InChIInChI=1S/C16H17FN2O2S/c17-14-9-8-13(11-15(14)18)22(20,21)19-10-4-3-6-12-5-1-2-7-16(12)19/h1-2,5,7-9,11H,3-4,6,10,18H2
InChIKeyDOAMGBJONUXOPP-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.94
Rot. Bonds2

About 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline

2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline (PubChem CID 59309975) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline
PubChem CID59309975
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CCCCc3ccccc32)ccc1F
InChIInChI=1S/C16H17FN2O2S/c17-14-9-8-13(11-15(14)18)22(20,21)19-10-4-3-6-12-5-1-2-7-16(12)19/h1-2,5,7-9,11H,3-4,6,10,18H2
InChIKeyDOAMGBJONUXOPP-UHFFFAOYSA-N
XLogP2.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline?
The IUPAC name of 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline (CID 59309975) is 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline.
What is the SMILES notation for 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline?
The canonical SMILES for 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline is Nc1cc(S(=O)(=O)N2CCCCc3ccccc32)ccc1F.
What is the InChIKey of 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline?
The InChIKey is DOAMGBJONUXOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c17-14-9-8-13(11-15(14)18)22(20,21)19-10-4-3-6-12-5-1-2-7-16(12)19/h1-2,5,7-9,11H,3-4,6,10,18H2.
What are the key properties of 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline?
2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline has a molecular weight of 320.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)aniline is sourced from PubChem (CID 59309975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).