N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide

C16H22N2O6S — CID 39069546

IUPACN-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
SMILESCCN(CCO)C(=O)CN1CC(=O)Oc2cc(S(=O)(=O)CC)ccc21
InChIInChI=1S/C16H22N2O6S/c1-3-17(7-8-19)15(20)10-18-11-16(21)24-14-9-12(5-6-13(14)18)25(22,23)4-2/h5-6,9,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyKXSQJNVYIPFMHR-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.05
Rot. Bonds7

About N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide

N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide (PubChem CID 39069546) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
PubChem CID39069546
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC NameN-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
SMILESCCN(CCO)C(=O)CN1CC(=O)Oc2cc(S(=O)(=O)CC)ccc21
InChIInChI=1S/C16H22N2O6S/c1-3-17(7-8-19)15(20)10-18-11-16(21)24-14-9-12(5-6-13(14)18)25(22,23)4-2/h5-6,9,19H,3-4,7-8,10-11H2,1-2H3
InChIKeyKXSQJNVYIPFMHR-UHFFFAOYSA-N
XLogP0.05
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide (CID 39069546) is N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide is CCN(CCO)C(=O)CN1CC(=O)Oc2cc(S(=O)(=O)CC)ccc21.
What is the InChIKey of N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide?
The InChIKey is KXSQJNVYIPFMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-3-17(7-8-19)15(20)10-18-11-16(21)24-14-9-12(5-6-13(14)18)25(22,23)4-2/h5-6,9,19H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide?
N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide has a molecular weight of 370.43 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(7-ethylsulfonyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 39069546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).