(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C19H17F2NO4S — CID 18324689

IUPAC(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(F)/C(=C/C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H17F2NO4S/c1-13-6-8-14(9-7-13)27(25,26)22-11-10-19(20,21)16(12-18(23)24)15-4-2-3-5-17(15)22/h2-9,12H,10-11H2,1H3,(H,23,24)/b16-12+
InChIKeyGXSFYKWZCXJPSF-FOWTUZBSSA-N
MW393.41 g/mol
LogP3.70
Rot. Bonds3

About (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 18324689) has the molecular formula C19H17F2NO4S and a molecular weight of 393.41 g/mol. Its IUPAC name is (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
PubChem CID18324689
Molecular FormulaC19H17F2NO4S
Molecular Weight393.41 g/mol
Exact Mass393.08
IUPAC Name(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(F)(F)/C(=C/C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C19H17F2NO4S/c1-13-6-8-14(9-7-13)27(25,26)22-11-10-19(20,21)16(12-18(23)24)15-4-2-3-5-17(15)22/h2-9,12H,10-11H2,1H3,(H,23,24)/b16-12+
InChIKeyGXSFYKWZCXJPSF-FOWTUZBSSA-N
XLogP3.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
CID 11749870
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
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
4-(2-ethenylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ol
CID 164665252
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167
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 (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The IUPAC name of (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 18324689) is (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is Cc1ccc(S(=O)(=O)N2CCC(F)(F)/C(=C/C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
The InChIKey is GXSFYKWZCXJPSF-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H17F2NO4S/c1-13-6-8-14(9-7-13)27(25,26)22-11-10-19(20,21)16(12-18(23)24)15-4-2-3-5-17(15)22/h2-9,12H,10-11H2,1H3,(H,23,24)/b16-12+.
What are the key properties of (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 393.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 18324689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).