1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide

C14H16N4O4S — CID 71806091

IUPAC1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O
InChIInChI=1S/C14H16N4O4S/c1-17-8-13(15-9-17)23(20,21)16-10-3-4-12-11(7-10)14(19)18(2)5-6-22-12/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyIQNRVCSBQIQQRS-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.69
Rot. Bonds3

About 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide

1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide (PubChem CID 71806091) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide
PubChem CID71806091
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide
SMILESCN1CCOc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O
InChIInChI=1S/C14H16N4O4S/c1-17-8-13(15-9-17)23(20,21)16-10-3-4-12-11(7-10)14(19)18(2)5-6-22-12/h3-4,7-9,16H,5-6H2,1-2H3
InChIKeyIQNRVCSBQIQQRS-UHFFFAOYSA-N
XLogP0.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,5,6-tetramethyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 18571603
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889445
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-phenylbenzenesulfonamide
CID 40889470
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-nitrobenzenesulfonamide
CID 44964443
3-chloro-4-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889462
N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
CID 40889465
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide
CID 54635607
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methylimidazole-4-sulfonamide
CID 54632660
N-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1-methylimidazole-4-sulfonamide
CID 54635480
N-(4-amino-3-chlorophenyl)-1-methylimidazole-4-sulfonamide
CID 55068329
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1-methylimidazole-4-sulfonamide
CID 54631689
N-(3-hydroxy-4-methylphenyl)-1-methylimidazole-4-sulfonamide
CID 64794060

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide (CID 71806091) is 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide is CN1CCOc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O.
What is the InChIKey of 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide?
The InChIKey is IQNRVCSBQIQQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-17-8-13(15-9-17)23(20,21)16-10-3-4-12-11(7-10)14(19)18(2)5-6-22-12/h3-4,7-9,16H,5-6H2,1-2H3.
What are the key properties of 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide?
1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide has a molecular weight of 336.37 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)imidazole-4-sulfonamide is sourced from PubChem (CID 71806091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).