N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C15H24N2O3S — CID 114335957

IUPACN-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(S(=O)(=O)CCOC)c2ccccc21
InChIInChI=1S/C15H24N2O3S/c1-3-16-14-8-6-10-17(21(18,19)12-11-20-2)15-9-5-4-7-13(14)15/h4-5,7,9,14,16H,3,6,8,10-12H2,1-2H3
InChIKeyKHOKWDXWBFZODB-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.91
Rot. Bonds6

About N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 114335957) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID114335957
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCNC1CCCN(S(=O)(=O)CCOC)c2ccccc21
InChIInChI=1S/C15H24N2O3S/c1-3-16-14-8-6-10-17(21(18,19)12-11-20-2)15-9-5-4-7-13(14)15/h4-5,7,9,14,16H,3,6,8,10-12H2,1-2H3
InChIKeyKHOKWDXWBFZODB-UHFFFAOYSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 114335957) is N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CCNC1CCCN(S(=O)(=O)CCOC)c2ccccc21.
What is the InChIKey of N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is KHOKWDXWBFZODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-16-14-8-6-10-17(21(18,19)12-11-20-2)15-9-5-4-7-13(14)15/h4-5,7,9,14,16H,3,6,8,10-12H2,1-2H3.
What are the key properties of N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 312.44 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methoxyethylsulfonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 114335957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).