N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

C23H27FN2O4S — CID 71909406

IUPACN-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C(C)C)CC2
InChIInChI=1S/C23H27FN2O4S/c1-15(2)22(25-31(29,30)21-7-5-4-6-20(21)24)23(28)26-12-10-17-8-9-18(16(3)27)14-19(17)11-13-26/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m0/s1
InChIKeyKUGBFFQAWGCLSG-QFIPXVFZSA-N
MW446.54 g/mol
LogP2.96
Rot. Bonds6

About N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 71909406) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID71909406
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC NameN-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C(C)C)CC2
InChIInChI=1S/C23H27FN2O4S/c1-15(2)22(25-31(29,30)21-7-5-4-6-20(21)24)23(28)26-12-10-17-8-9-18(16(3)27)14-19(17)11-13-26/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m0/s1
InChIKeyKUGBFFQAWGCLSG-QFIPXVFZSA-N
XLogP2.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (CID 71909406) is N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is CC(=O)c1ccc2c(c1)CCN(C(=O)[C@@H](NS(=O)(=O)c1ccccc1F)C(C)C)CC2.
What is the InChIKey of N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is KUGBFFQAWGCLSG-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-15(2)22(25-31(29,30)21-7-5-4-6-20(21)24)23(28)26-12-10-17-8-9-18(16(3)27)14-19(17)11-13-26/h4-9,14-15,22,25H,10-13H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 446.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 71909406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).