4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H25N3O4S — CID 50947908

IUPAC4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NC2CCN(C)CC2)Oc2ccccc21
InChIInChI=1S/C17H25N3O4S/c1-3-25(22,23)20-12-16(24-15-7-5-4-6-14(15)20)17(21)18-13-8-10-19(2)11-9-13/h4-7,13,16H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyXUOXSHZLTHTFOQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.81
Rot. Bonds4

About 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 50947908) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID50947908
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1CC(C(=O)NC2CCN(C)CC2)Oc2ccccc21
InChIInChI=1S/C17H25N3O4S/c1-3-25(22,23)20-12-16(24-15-7-5-4-6-14(15)20)17(21)18-13-8-10-19(2)11-9-13/h4-7,13,16H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyXUOXSHZLTHTFOQ-UHFFFAOYSA-N
XLogP0.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 50947908) is 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1CC(C(=O)NC2CCN(C)CC2)Oc2ccccc21.
What is the InChIKey of 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XUOXSHZLTHTFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-3-25(22,23)20-12-16(24-15-7-5-4-6-14(15)20)17(21)18-13-8-10-19(2)11-9-13/h4-7,13,16H,3,8-12H2,1-2H3,(H,18,21).
What are the key properties of 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 50947908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).