N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide

C17H20N2O3S — CID 12928482

IUPACN-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1O)CCNCC2c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-23(21,22)19-16-10-14-13(9-17(16)20)7-8-18-11-15(14)12-5-3-2-4-6-12/h2-6,9-10,15,18-20H,7-8,11H2,1H3
InChIKeyQBVBSUHNNLIHST-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.04
Rot. Bonds3

About N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide

N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide (PubChem CID 12928482) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide
PubChem CID12928482
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1O)CCNCC2c1ccccc1
InChIInChI=1S/C17H20N2O3S/c1-23(21,22)19-16-10-14-13(9-17(16)20)7-8-18-11-15(14)12-5-3-2-4-6-12/h2-6,9-10,15,18-20H,7-8,11H2,1H3
InChIKeyQBVBSUHNNLIHST-UHFFFAOYSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
The IUPAC name of N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide (CID 12928482) is N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide.
What is the SMILES notation for N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
The canonical SMILES for N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide is CS(=O)(=O)Nc1cc2c(cc1O)CCNCC2c1ccccc1.
What is the InChIKey of N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
The InChIKey is QBVBSUHNNLIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-23(21,22)19-16-10-14-13(9-17(16)20)7-8-18-11-15(14)12-5-3-2-4-6-12/h2-6,9-10,15,18-20H,7-8,11H2,1H3.
What are the key properties of N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide?
N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-hydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanesulfonamide is sourced from PubChem (CID 12928482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).