3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline

C16H17FN2O2S — CID 23119928

IUPAC3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)N2CCCCc3ccc(F)cc32)c1
InChIInChI=1S/C16H17FN2O2S/c17-13-8-7-12-4-1-2-9-19(16(12)10-13)22(20,21)15-6-3-5-14(18)11-15/h3,5-8,10-11H,1-2,4,9,18H2
InChIKeyHPXRELKJNCSBLZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.94
Rot. Bonds2

About 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline

3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline (PubChem CID 23119928) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline
PubChem CID23119928
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)N2CCCCc3ccc(F)cc32)c1
InChIInChI=1S/C16H17FN2O2S/c17-13-8-7-12-4-1-2-9-19(16(12)10-13)22(20,21)15-6-3-5-14(18)11-15/h3,5-8,10-11H,1-2,4,9,18H2
InChIKeyHPXRELKJNCSBLZ-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 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline?
The IUPAC name of 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline (CID 23119928) is 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline.
What is the SMILES notation for 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline?
The canonical SMILES for 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline is Nc1cccc(S(=O)(=O)N2CCCCc3ccc(F)cc32)c1.
What is the InChIKey of 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline?
The InChIKey is HPXRELKJNCSBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c17-13-8-7-12-4-1-2-9-19(16(12)10-13)22(20,21)15-6-3-5-14(18)11-15/h3,5-8,10-11H,1-2,4,9,18H2.
What are the key properties of 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline?
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]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 3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]aniline is sourced from PubChem (CID 23119928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).