4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile

C27H28FN3O2S — CID 11271513

IUPAC4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile
SMILESCN1CCc2cc(N(C)C)c(S(=O)(=O)c3ccc(Cc4ccc(C#N)cc4F)cc3)cc2CC1
InChIInChI=1S/C27H28FN3O2S/c1-30(2)26-16-21-10-12-31(3)13-11-22(21)17-27(26)34(32,33)24-8-5-19(6-9-24)14-23-7-4-20(18-29)15-25(23)28/h4-9,15-17H,10-14H2,1-3H3
InChIKeyFSNUYRTYICGQKX-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.22
Rot. Bonds5

About 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile

4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile (PubChem CID 11271513) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile
PubChem CID11271513
Molecular FormulaC27H28FN3O2S
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC Name4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile
SMILESCN1CCc2cc(N(C)C)c(S(=O)(=O)c3ccc(Cc4ccc(C#N)cc4F)cc3)cc2CC1
InChIInChI=1S/C27H28FN3O2S/c1-30(2)26-16-21-10-12-31(3)13-11-22(21)17-27(26)34(32,33)24-8-5-19(6-9-24)14-23-7-4-20(18-29)15-25(23)28/h4-9,15-17H,10-14H2,1-3H3
InChIKeyFSNUYRTYICGQKX-UHFFFAOYSA-N
XLogP4.22
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

7-[4-[(2,4-difluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine
CID 11167313
7-[4-[(2-fluorophenyl)methyl]phenyl]sulfonyl-N,N,3-trimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-amine
CID 11430902
7-[4-[(3,5-difluorophenyl)methyl]phenyl]sulfonyl-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
CID 11362750
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 63265350
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
N-(4-cyano-2-fluorophenyl)-4-[[3-(dimethylamino)phenyl]methyl]-1H-pyrrole-3-sulfonamide
CID 167206949
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-3-yl]-N-methylcyclopropanesulfonamide
CID 163346469
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016024

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile (CID 11271513) is 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile is CN1CCc2cc(N(C)C)c(S(=O)(=O)c3ccc(Cc4ccc(C#N)cc4F)cc3)cc2CC1.
What is the InChIKey of 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile?
The InChIKey is FSNUYRTYICGQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c1-30(2)26-16-21-10-12-31(3)13-11-22(21)17-27(26)34(32,33)24-8-5-19(6-9-24)14-23-7-4-20(18-29)15-25(23)28/h4-9,15-17H,10-14H2,1-3H3.
What are the key properties of 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile?
4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile has a molecular weight of 477.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[8-(dimethylamino)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonyl]phenyl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 11271513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).