4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid

C16H15Cl2NO5S — CID 20572554

IUPAC4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CNCCc3c(Cl)c(O)c(O)c(Cl)c32)cc1
InChIInChI=1S/C16H15Cl2NO5S/c17-13-10-5-6-19-7-11(12(10)14(18)16(21)15(13)20)8-1-3-9(4-2-8)25(22,23)24/h1-4,11,19-21H,5-7H2,(H,22,23,24)
InChIKeyQZHQUBUOYNPMBY-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.93
Rot. Bonds2

About 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid

4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid (PubChem CID 20572554) has the molecular formula C16H15Cl2NO5S and a molecular weight of 404.27 g/mol. Its IUPAC name is 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid
PubChem CID20572554
Molecular FormulaC16H15Cl2NO5S
Molecular Weight404.27 g/mol
Exact Mass403.00
IUPAC Name4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C2CNCCc3c(Cl)c(O)c(O)c(Cl)c32)cc1
InChIInChI=1S/C16H15Cl2NO5S/c17-13-10-5-6-19-7-11(12(10)14(18)16(21)15(13)20)8-1-3-9(4-2-8)25(22,23)24/h1-4,11,19-21H,5-7H2,(H,22,23,24)
InChIKeyQZHQUBUOYNPMBY-UHFFFAOYSA-N
XLogP2.93
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid?
The IUPAC name of 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid (CID 20572554) is 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid?
The canonical SMILES for 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C2CNCCc3c(Cl)c(O)c(O)c(Cl)c32)cc1.
What is the InChIKey of 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid?
The InChIKey is QZHQUBUOYNPMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO5S/c17-13-10-5-6-19-7-11(12(10)14(18)16(21)15(13)20)8-1-3-9(4-2-8)25(22,23)24/h1-4,11,19-21H,5-7H2,(H,22,23,24).
What are the key properties of 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid?
4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid has a molecular weight of 404.27 g/mol, XLogP of 2.93, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,9-dichloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonic acid is sourced from PubChem (CID 20572554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).