N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide

C14H23N3O2S — CID 106335665

IUPACN,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNC1CCNCc2ccccc21
InChIInChI=1S/C14H23N3O2S/c1-17(2)20(18,19)10-9-16-14-7-8-15-11-12-5-3-4-6-13(12)14/h3-6,14-16H,7-11H2,1-2H3
InChIKeyXKZCSFUIXAWTNX-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.70
Rot. Bonds5

About N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide

N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide (PubChem CID 106335665) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
PubChem CID106335665
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNC1CCNCc2ccccc21
InChIInChI=1S/C14H23N3O2S/c1-17(2)20(18,19)10-9-16-14-7-8-15-11-12-5-3-4-6-13(12)14/h3-6,14-16H,7-11H2,1-2H3
InChIKeyXKZCSFUIXAWTNX-UHFFFAOYSA-N
XLogP0.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
The IUPAC name of N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide (CID 106335665) is N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
The canonical SMILES for N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide is CN(C)S(=O)(=O)CCNC1CCNCc2ccccc21.
What is the InChIKey of N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
The InChIKey is XKZCSFUIXAWTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-17(2)20(18,19)10-9-16-14-7-8-15-11-12-5-3-4-6-13(12)14/h3-6,14-16H,7-11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide has a molecular weight of 297.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide is sourced from PubChem (CID 106335665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).