5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide

C16H17N3O4S — CID 110759161

IUPAC5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
SMILESCN1C(=O)CCOc2ccc(S(=O)(=O)NCc3ccncc3)cc21
InChIInChI=1S/C16H17N3O4S/c1-19-14-10-13(2-3-15(14)23-9-6-16(19)20)24(21,22)18-11-12-4-7-17-8-5-12/h2-5,7-8,10,18H,6,9,11H2,1H3
InChIKeyZCSDPDGWJFRDAT-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.31
Rot. Bonds4

About 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide

5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide (PubChem CID 110759161) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide.

Molecular Properties

Compound Name5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
PubChem CID110759161
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
SMILESCN1C(=O)CCOc2ccc(S(=O)(=O)NCc3ccncc3)cc21
InChIInChI=1S/C16H17N3O4S/c1-19-14-10-13(2-3-15(14)23-9-6-16(19)20)24(21,22)18-11-12-4-7-17-8-5-12/h2-5,7-8,10,18H,6,9,11H2,1H3
InChIKeyZCSDPDGWJFRDAT-UHFFFAOYSA-N
XLogP1.31
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759146
N,N-diethyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide
CID 110759162
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783605
4-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)benzenesulfonamide
CID 110778415
4-methyl-3-oxo-N-prop-2-enyl-1,4-benzoxazine-6-sulfonamide
CID 95969900
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178731
4-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 46272074
N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 35764559
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(pyridin-4-ylmethyl)acetamide
CID 112993203
7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110817097
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide?
The IUPAC name of 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide (CID 110759161) is 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide.
What is the SMILES notation for 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide?
The canonical SMILES for 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide is CN1C(=O)CCOc2ccc(S(=O)(=O)NCc3ccncc3)cc21.
What is the InChIKey of 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide?
The InChIKey is ZCSDPDGWJFRDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-19-14-10-13(2-3-15(14)23-9-6-16(19)20)24(21,22)18-11-12-4-7-17-8-5-12/h2-5,7-8,10,18H,6,9,11H2,1H3.
What are the key properties of 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide?
5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide has a molecular weight of 347.40 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,5-benzoxazepine-7-sulfonamide is sourced from PubChem (CID 110759161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).