3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide

C18H22N4O5S — CID 132766200

IUPAC3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCCC1Oc2ccc(S(=O)(=O)NC(=O)CCc3cn(C)nc3C)cc2NC1=O
InChIInChI=1S/C18H22N4O5S/c1-4-15-18(24)19-14-9-13(6-7-16(14)27-15)28(25,26)21-17(23)8-5-12-10-22(3)20-11(12)2/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyBUIKUVWLVGKTRY-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.28
Rot. Bonds6

About 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide

3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (PubChem CID 132766200) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
PubChem CID132766200
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
SMILESCCC1Oc2ccc(S(=O)(=O)NC(=O)CCc3cn(C)nc3C)cc2NC1=O
InChIInChI=1S/C18H22N4O5S/c1-4-15-18(24)19-14-9-13(6-7-16(14)27-15)28(25,26)21-17(23)8-5-12-10-22(3)20-11(12)2/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,19,24)(H,21,23)
InChIKeyBUIKUVWLVGKTRY-UHFFFAOYSA-N
XLogP1.28
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide (CID 132766200) is 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is CCC1Oc2ccc(S(=O)(=O)NC(=O)CCc3cn(C)nc3C)cc2NC1=O.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
The InChIKey is BUIKUVWLVGKTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-4-15-18(24)19-14-9-13(6-7-16(14)27-15)28(25,26)21-17(23)8-5-12-10-22(3)20-11(12)2/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,19,24)(H,21,23).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide?
3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide has a molecular weight of 406.46 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide is sourced from PubChem (CID 132766200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).