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

C26H29FN2O2S — CID 11430902

IUPAC7-[4-[(2-fluorophenyl)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(Cc4ccccc4F)cc3)cc2CC1
InChIInChI=1S/C26H29FN2O2S/c1-28(2)25-17-20-12-14-29(3)15-13-21(20)18-26(25)32(30,31)23-10-8-19(9-11-23)16-22-6-4-5-7-24(22)27/h4-11,17-18H,12-16H2,1-3H3
InChIKeyXFCJFJVHNYHPRX-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.35
Rot. Bonds5

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

7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine (PubChem CID 11430902) has the molecular formula C26H29FN2O2S and a molecular weight of 452.60 g/mol. Its IUPAC name is 7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine.

Molecular Properties

Compound Name7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine
PubChem CID11430902
Molecular FormulaC26H29FN2O2S
Molecular Weight452.60 g/mol
Exact Mass452.19
IUPAC Name7-[4-[(2-fluorophenyl)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(Cc4ccccc4F)cc3)cc2CC1
InChIInChI=1S/C26H29FN2O2S/c1-28(2)25-17-20-12-14-29(3)15-13-21(20)18-26(25)32(30,31)23-10-8-19(9-11-23)16-22-6-4-5-7-24(22)27/h4-11,17-18H,12-16H2,1-3H3
InChIKeyXFCJFJVHNYHPRX-UHFFFAOYSA-N
XLogP4.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The IUPAC name of 7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine (CID 11430902) is 7-[4-[(2-fluorophenyl)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-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The canonical SMILES for 7-[4-[(2-fluorophenyl)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(Cc4ccccc4F)cc3)cc2CC1.
What is the InChIKey of 7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The InChIKey is XFCJFJVHNYHPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O2S/c1-28(2)25-17-20-12-14-29(3)15-13-21(20)18-26(25)32(30,31)23-10-8-19(9-11-23)16-22-6-4-5-7-24(22)27/h4-11,17-18H,12-16H2,1-3H3.
What are the key properties of 7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine has a molecular weight of 452.60 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine is sourced from PubChem (CID 11430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).