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

C19H19NO5S — CID 10738101

IUPACmethyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13-7-10-15(11-8-13)26(23,24)20-17(21)12-9-14-5-3-4-6-16(14)18(20)19(22)25-2/h3-8,10-11,18H,9,12H2,1-2H3
InChIKeyXDRBRYZCVDSUNX-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.37
Rot. Bonds3

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

methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate (PubChem CID 10738101) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate
PubChem CID10738101
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13-7-10-15(11-8-13)26(23,24)20-17(21)12-9-14-5-3-4-6-16(14)18(20)19(22)25-2/h3-8,10-11,18H,9,12H2,1-2H3
InChIKeyXDRBRYZCVDSUNX-UHFFFAOYSA-N
XLogP2.37
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
[1-[(4-methylphenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 22678928
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
methyl tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 83985069
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11823867
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate (CID 10738101) is methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate is COC(=O)C1c2ccccc2CCC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate?
The InChIKey is XDRBRYZCVDSUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13-7-10-15(11-8-13)26(23,24)20-17(21)12-9-14-5-3-4-6-16(14)18(20)19(22)25-2/h3-8,10-11,18H,9,12H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate?
methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate is sourced from PubChem (CID 10738101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).