(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one

C18H17NO4S — CID 44723400

IUPAC(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CC/C(=C/O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H17NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14(12-20)18(21)16-4-2-3-5-17(16)19/h2-9,12,20H,10-11H2,1H3/b14-12-
InChIKeyMJUKZBJGABHRKS-OWBHPGMISA-N
MW343.40 g/mol
LogP3.22
Rot. Bonds2

About (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one

(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one (PubChem CID 44723400) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one.

Molecular Properties

Compound Name(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
PubChem CID44723400
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
SMILESCc1ccc(S(=O)(=O)N2CC/C(=C/O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C18H17NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14(12-20)18(21)16-4-2-3-5-17(16)19/h2-9,12,20H,10-11H2,1H3/b14-12-
InChIKeyMJUKZBJGABHRKS-OWBHPGMISA-N
XLogP3.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
The IUPAC name of (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one (CID 44723400) is (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one.
What is the SMILES notation for (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
The canonical SMILES for (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one is Cc1ccc(S(=O)(=O)N2CC/C(=C/O)C(=O)c3ccccc32)cc1.
What is the InChIKey of (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
The InChIKey is MJUKZBJGABHRKS-OWBHPGMISA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13-6-8-15(9-7-13)24(22,23)19-11-10-14(12-20)18(21)16-4-2-3-5-17(16)19/h2-9,12,20H,10-11H2,1H3/b14-12-.
What are the key properties of (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one?
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one has a molecular weight of 343.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one is sourced from PubChem (CID 44723400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).