7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine

C26H28F2N2O2S — CID 11167313

IUPAC7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCN1CCc2cc(N(C)C)c(S(=O)(=O)c3ccc(Cc4ccc(F)cc4F)cc3)cc2CC1
InChIInChI=1S/C26H28F2N2O2S/c1-29(2)25-15-19-10-12-30(3)13-11-20(19)16-26(25)33(31,32)23-8-4-18(5-9-23)14-21-6-7-22(27)17-24(21)28/h4-9,15-17H,10-14H2,1-3H3
InChIKeyPLEZUSBUNPMWHW-UHFFFAOYSA-N
MW470.59 g/mol
LogP4.48
Rot. Bonds5

About 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine

7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine (PubChem CID 11167313) has the molecular formula C26H28F2N2O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine.

Molecular Properties

Compound Name7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine
PubChem CID11167313
Molecular FormulaC26H28F2N2O2S
Molecular Weight470.59 g/mol
Exact Mass470.18
IUPAC Name7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCN1CCc2cc(N(C)C)c(S(=O)(=O)c3ccc(Cc4ccc(F)cc4F)cc3)cc2CC1
InChIInChI=1S/C26H28F2N2O2S/c1-29(2)25-15-19-10-12-30(3)13-11-20(19)16-26(25)33(31,32)23-8-4-18(5-9-23)14-21-6-7-22(27)17-24(21)28/h4-9,15-17H,10-14H2,1-3H3
InChIKeyPLEZUSBUNPMWHW-UHFFFAOYSA-N
XLogP4.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The IUPAC name of 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine (CID 11167313) is 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine.
What is the SMILES notation for 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The canonical SMILES for 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine is CN1CCc2cc(N(C)C)c(S(=O)(=O)c3ccc(Cc4ccc(F)cc4F)cc3)cc2CC1.
What is the InChIKey of 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The InChIKey is PLEZUSBUNPMWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2S/c1-29(2)25-15-19-10-12-30(3)13-11-20(19)16-26(25)33(31,32)23-8-4-18(5-9-23)14-21-6-7-22(27)17-24(21)28/h4-9,15-17H,10-14H2,1-3H3.
What are the key properties of 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine has a molecular weight of 470.59 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine is sourced from PubChem (CID 11167313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).