methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

C19H18ClNO5S — CID 12646133

IUPACmethyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C19H18ClNO5S/c1-12-3-6-14(7-4-12)27(24,25)21-10-9-16(19(23)26-2)18(22)15-8-5-13(20)11-17(15)21/h3-8,11,16H,9-10H2,1-2H3
InChIKeyXUANVXVWMAQZEY-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.22
Rot. Bonds3

About methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (PubChem CID 12646133) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
PubChem CID12646133
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Namemethyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2C1=O
InChIInChI=1S/C19H18ClNO5S/c1-12-3-6-14(7-4-12)27(24,25)21-10-9-16(19(23)26-2)18(22)15-8-5-13(20)11-17(15)21/h3-8,11,16H,9-10H2,1-2H3
InChIKeyXUANVXVWMAQZEY-UHFFFAOYSA-N
XLogP3.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 169107254
tert-butyl 1-(4-methylphenyl)sulfonyl-2-oxopyrrolidine-3-carboxylate
CID 11580904
5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
CID 139226325
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine
CID 139226330
7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
CID 54245367
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
CID 95561645
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (CID 12646133) is methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2C1=O.
What is the InChIKey of methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The InChIKey is XUANVXVWMAQZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-12-3-6-14(7-4-12)27(24,25)21-10-9-16(19(23)26-2)18(22)15-8-5-13(20)11-17(15)21/h3-8,11,16H,9-10H2,1-2H3.
What are the key properties of methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 12646133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).