7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C16H16FNO2S — CID 44573229

IUPAC7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)c1ccccc1F
InChIInChI=1S/C16H16FNO2S/c17-15-3-1-2-4-16(15)21(19,20)14-6-5-12-7-9-18-10-8-13(12)11-14/h1-6,11,18H,7-10H2
InChIKeyYSRHIYWQVFYPPK-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.35
Rot. Bonds2

About 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 44573229) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID44573229
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(c1ccc2c(c1)CCNCC2)c1ccccc1F
InChIInChI=1S/C16H16FNO2S/c17-15-3-1-2-4-16(15)21(19,20)14-6-5-12-7-9-18-10-8-13(12)11-14/h1-6,11,18H,7-10H2
InChIKeyYSRHIYWQVFYPPK-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 44573229) is 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(c1ccc2c(c1)CCNCC2)c1ccccc1F.
What is the InChIKey of 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is YSRHIYWQVFYPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-15-3-1-2-4-16(15)21(19,20)14-6-5-12-7-9-18-10-8-13(12)11-14/h1-6,11,18H,7-10H2.
What are the key properties of 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 305.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)sulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 44573229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).