8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one

C18H19NO4S — CID 130304654

IUPAC8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(CO)ccc3C(=O)C2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-2-5-16(6-3-13)24(22,23)19-9-8-15-10-14(12-20)4-7-17(15)18(21)11-19/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyJYZOICPVCUHVJI-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.92
Rot. Bonds3

About 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one

8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one (PubChem CID 130304654) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
PubChem CID130304654
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(CO)ccc3C(=O)C2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-2-5-16(6-3-13)24(22,23)19-9-8-15-10-14(12-20)4-7-17(15)18(21)11-19/h2-7,10,20H,8-9,11-12H2,1H3
InChIKeyJYZOICPVCUHVJI-UHFFFAOYSA-N
XLogP1.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
The IUPAC name of 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one (CID 130304654) is 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one.
What is the SMILES notation for 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
The canonical SMILES for 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one is Cc1ccc(S(=O)(=O)N2CCc3cc(CO)ccc3C(=O)C2)cc1.
What is the InChIKey of 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
The InChIKey is JYZOICPVCUHVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-2-5-16(6-3-13)24(22,23)19-9-8-15-10-14(12-20)4-7-17(15)18(21)11-19/h2-7,10,20H,8-9,11-12H2,1H3.
What are the key properties of 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one has a molecular weight of 345.42 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one is sourced from PubChem (CID 130304654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).