2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone

C16H23NO4S — CID 58147407

IUPAC2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCc2ccc(C(=O)CO)cc2CC1
InChIInChI=1S/C16H23NO4S/c1-2-10-22(20,21)17-8-3-4-13-5-6-15(16(19)12-18)11-14(13)7-9-17/h5-6,11,18H,2-4,7-10,12H2,1H3
InChIKeyVUNJBKYLQMKTFB-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.39
Rot. Bonds5

About 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone

2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone (PubChem CID 58147407) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone.

Molecular Properties

Compound Name2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone
PubChem CID58147407
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone
SMILESCCCS(=O)(=O)N1CCCc2ccc(C(=O)CO)cc2CC1
InChIInChI=1S/C16H23NO4S/c1-2-10-22(20,21)17-8-3-4-13-5-6-15(16(19)12-18)11-14(13)7-9-17/h5-6,11,18H,2-4,7-10,12H2,1H3
InChIKeyVUNJBKYLQMKTFB-UHFFFAOYSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone?
The IUPAC name of 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone (CID 58147407) is 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone.
What is the SMILES notation for 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone?
The canonical SMILES for 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone is CCCS(=O)(=O)N1CCCc2ccc(C(=O)CO)cc2CC1.
What is the InChIKey of 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone?
The InChIKey is VUNJBKYLQMKTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-2-10-22(20,21)17-8-3-4-13-5-6-15(16(19)12-18)11-14(13)7-9-17/h5-6,11,18H,2-4,7-10,12H2,1H3.
What are the key properties of 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone?
2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone has a molecular weight of 325.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-propylsulfonyl-2,4,5,6-tetrahydro-1H-3-benzazocin-9-yl)ethanone is sourced from PubChem (CID 58147407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).