4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide

C16H18N2O4S — CID 20572563

IUPAC4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2CNCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H18N2O4S/c17-23(21,22)12-3-1-10(2-4-12)14-9-18-6-5-11-7-15(19)16(20)8-13(11)14/h1-4,7-8,14,18-20H,5-6,9H2,(H2,17,21,22)
InChIKeyQSHHCEKRKBPEEN-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.02
Rot. Bonds2

About 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide

4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide (PubChem CID 20572563) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide
PubChem CID20572563
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2CNCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H18N2O4S/c17-23(21,22)12-3-1-10(2-4-12)14-9-18-6-5-11-7-15(19)16(20)8-13(11)14/h1-4,7-8,14,18-20H,5-6,9H2,(H2,17,21,22)
InChIKeyQSHHCEKRKBPEEN-UHFFFAOYSA-N
XLogP1.02
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide?
The IUPAC name of 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide (CID 20572563) is 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(C2CNCCc3cc(O)c(O)cc32)cc1.
What is the InChIKey of 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide?
The InChIKey is QSHHCEKRKBPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c17-23(21,22)12-3-1-10(2-4-12)14-9-18-6-5-11-7-15(19)16(20)8-13(11)14/h1-4,7-8,14,18-20H,5-6,9H2,(H2,17,21,22).
What are the key properties of 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide?
4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 1.02, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide is sourced from PubChem (CID 20572563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).