7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one

C14H20N2O4S — CID 65093329

IUPAC7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)CCCN1C(=O)C(C)Oc2cc(N)ccc21
InChIInChI=1S/C14H20N2O4S/c1-3-21(18,19)8-4-7-16-12-6-5-11(15)9-13(12)20-10(2)14(16)17/h5-6,9-10H,3-4,7-8,15H2,1-2H3
InChIKeyNAPFYDQBBGQPSL-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.21
Rot. Bonds5

About 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one

7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 65093329) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID65093329
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCCS(=O)(=O)CCCN1C(=O)C(C)Oc2cc(N)ccc21
InChIInChI=1S/C14H20N2O4S/c1-3-21(18,19)8-4-7-16-12-6-5-11(15)9-13(12)20-10(2)14(16)17/h5-6,9-10H,3-4,7-8,15H2,1-2H3
InChIKeyNAPFYDQBBGQPSL-UHFFFAOYSA-N
XLogP1.21
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one (CID 65093329) is 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one is CCS(=O)(=O)CCCN1C(=O)C(C)Oc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is NAPFYDQBBGQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-21(18,19)8-4-7-16-12-6-5-11(15)9-13(12)20-10(2)14(16)17/h5-6,9-10H,3-4,7-8,15H2,1-2H3.
What are the key properties of 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one?
7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 312.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-(3-ethylsulfonylpropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 65093329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).