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

C13H21N3O2S — CID 106333859

IUPACN-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNC1CCNCc2ccccc21
InChIInChI=1S/C13H21N3O2S/c1-14-19(17,18)9-8-16-13-6-7-15-10-11-4-2-3-5-12(11)13/h2-5,13-16H,6-10H2,1H3
InChIKeyIYEPGRVZPOOKGF-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.36
Rot. Bonds5

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

N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide (PubChem CID 106333859) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
PubChem CID106333859
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
SMILESCNS(=O)(=O)CCNC1CCNCc2ccccc21
InChIInChI=1S/C13H21N3O2S/c1-14-19(17,18)9-8-16-13-6-7-15-10-11-4-2-3-5-12(11)13/h2-5,13-16H,6-10H2,1H3
InChIKeyIYEPGRVZPOOKGF-UHFFFAOYSA-N
XLogP0.36
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide
CID 106335665
N-but-3-ynyl-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982195
N-(2-cyclopropylethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 113361593
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
N-(2-cyclopentylethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981580
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982163
N-[2-(azepan-1-yl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981782
N-(cyclobutylmethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980896
N-(2-methylbutyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 113361569
N-[2-(3-methylcyclohexyl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103982202
N-(cyclohexylmethyl)-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103980910
N-[(1-methylpiperidin-4-yl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981901

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
The IUPAC name of N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide (CID 106333859) is N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide.
What is the SMILES notation for N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
The canonical SMILES for N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide is CNS(=O)(=O)CCNC1CCNCc2ccccc21.
What is the InChIKey of N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
The InChIKey is IYEPGRVZPOOKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-14-19(17,18)9-8-16-13-6-7-15-10-11-4-2-3-5-12(11)13/h2-5,13-16H,6-10H2,1H3.
What are the key properties of N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide?
N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)ethanesulfonamide is sourced from PubChem (CID 106333859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).