4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C16H23N3O5S — CID 56886960

IUPAC4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CNCCOC3)cc21
InChIInChI=1S/C16H23N3O5S/c1-12(20)19-5-7-24-16-3-2-14(8-15(16)19)25(21,22)18-10-13-9-17-4-6-23-11-13/h2-3,8,13,17-18H,4-7,9-11H2,1H3
InChIKeyYPMNPNZYIQPIGZ-UHFFFAOYSA-N
MW369.44 g/mol
LogP-0.05
Rot. Bonds4

About 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 56886960) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID56886960
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CNCCOC3)cc21
InChIInChI=1S/C16H23N3O5S/c1-12(20)19-5-7-24-16-3-2-14(8-15(16)19)25(21,22)18-10-13-9-17-4-6-23-11-13/h2-3,8,13,17-18H,4-7,9-11H2,1H3
InChIKeyYPMNPNZYIQPIGZ-UHFFFAOYSA-N
XLogP-0.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 56886960) is 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CNCCOC3)cc21.
What is the InChIKey of 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is YPMNPNZYIQPIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-12(20)19-5-7-24-16-3-2-14(8-15(16)19)25(21,22)18-10-13-9-17-4-6-23-11-13/h2-3,8,13,17-18H,4-7,9-11H2,1H3.
What are the key properties of 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 369.44 g/mol, XLogP of -0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1,4-oxazepan-6-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 56886960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).