7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C22H21FN2O2S — CID 46882753

IUPAC7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C22H21FN2O2S/c23-20-5-3-18(4-6-20)22-8-7-21(14-25-22)28(26,27)15-16-1-2-17-9-11-24-12-10-19(17)13-16/h1-8,13-14,24H,9-12,15H2
InChIKeyMSCYJFQRYSADGM-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.55
Rot. Bonds4

About 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46882753) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46882753
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)cc2)nc1
InChIInChI=1S/C22H21FN2O2S/c23-20-5-3-18(4-6-20)22-8-7-21(14-25-22)28(26,27)15-16-1-2-17-9-11-24-12-10-19(17)13-16/h1-8,13-14,24H,9-12,15H2
InChIKeyMSCYJFQRYSADGM-UHFFFAOYSA-N
XLogP3.55
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46882753) is 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)cc2)nc1.
What is the InChIKey of 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is MSCYJFQRYSADGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-20-5-3-18(4-6-20)22-8-7-21(14-25-22)28(26,27)15-16-1-2-17-9-11-24-12-10-19(17)13-16/h1-8,13-14,24H,9-12,15H2.
What are the key properties of 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 396.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-(4-fluorophenyl)-3-pyridinyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46882753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).