N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide

C18H21N3O5S — CID 46962934

IUPACN-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCOCCCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H21N3O5S/c1-25-10-4-9-21(12-14-5-2-3-8-19-14)27(23,24)15-6-7-17-16(11-15)20-18(22)13-26-17/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,20,22)
InChIKeyVMEGJAMDCVVYBU-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.64
Rot. Bonds8

About N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide

N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 46962934) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID46962934
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCOCCCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H21N3O5S/c1-25-10-4-9-21(12-14-5-2-3-8-19-14)27(23,24)15-6-7-17-16(11-15)20-18(22)13-26-17/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,20,22)
InChIKeyVMEGJAMDCVVYBU-UHFFFAOYSA-N
XLogP1.64
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 46962934) is N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide is COCCCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is VMEGJAMDCVVYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-25-10-4-9-21(12-14-5-2-3-8-19-14)27(23,24)15-6-7-17-16(11-15)20-18(22)13-26-17/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,20,22).
What are the key properties of N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide?
N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 391.45 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 46962934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).