methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate

C14H19NO5S — CID 114337510

IUPACmethyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H19NO5S/c1-10(14(17)20-2)21(18,19)15-9-5-8-13(16)11-6-3-4-7-12(11)15/h3-4,6-7,10,13,16H,5,8-9H2,1-2H3
InChIKeyCMNSUIAQINNOKH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.21
Rot. Bonds3

About methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate

methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate (PubChem CID 114337510) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate
PubChem CID114337510
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H19NO5S/c1-10(14(17)20-2)21(18,19)15-9-5-8-13(16)11-6-3-4-7-12(11)15/h3-4,6-7,10,13,16H,5,8-9H2,1-2H3
InChIKeyCMNSUIAQINNOKH-UHFFFAOYSA-N
XLogP1.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate with MolForge

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Related Compounds

(2R)-N,N-dimethyl-2-[[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]sulfonyl]propanamide
CID 100686059
1-thiophen-2-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 104538378
N-methyl-1-propan-2-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114335951
(5S)-1-(4-methylsulfanylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 97352542
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325
(2R)-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923146
1-pyridin-3-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114337506
1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338530
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
2-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-methylacetamide
CID 114338463
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 104537346

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate?
The IUPAC name of methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate (CID 114337510) is methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate.
What is the SMILES notation for methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate?
The canonical SMILES for methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate is COC(=O)C(C)S(=O)(=O)N1CCCC(O)c2ccccc21.
What is the InChIKey of methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate?
The InChIKey is CMNSUIAQINNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(14(17)20-2)21(18,19)15-9-5-8-13(16)11-6-3-4-7-12(11)15/h3-4,6-7,10,13,16H,5,8-9H2,1-2H3.
What are the key properties of methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate?
methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate has a molecular weight of 313.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate is sourced from PubChem (CID 114337510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).