2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid

C21H25N5O6S — CID 159377903

IUPAC2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(OCC(=O)O)C2
InChIInChI=1S/C21H25N5O6S/c22-33(30,17-8-23-26-9-14(10-32-20(17)26)31-11-18(27)28)25-21(29)24-19-15-5-1-3-12(15)7-13-4-2-6-16(13)19/h7-8,14H,1-6,9-11H2,(H,27,28)(H3,22,24,25,29,30)
InChIKeyLKNXHXDBPXPNIP-UHFFFAOYSA-N
MW475.53 g/mol
LogP1.87
Rot. Bonds6

About 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid

2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid (PubChem CID 159377903) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid
PubChem CID159377903
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid
SMILES[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(OCC(=O)O)C2
InChIInChI=1S/C21H25N5O6S/c22-33(30,17-8-23-26-9-14(10-32-20(17)26)31-11-18(27)28)25-21(29)24-19-15-5-1-3-12(15)7-13-4-2-6-16(13)19/h7-8,14H,1-6,9-11H2,(H,27,28)(H3,22,24,25,29,30)
InChIKeyLKNXHXDBPXPNIP-UHFFFAOYSA-N
XLogP1.87
TPSA155.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid (CID 159377903) is 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid is [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(OCC(=O)O)C2.
What is the InChIKey of 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid?
The InChIKey is LKNXHXDBPXPNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6S/c22-33(30,17-8-23-26-9-14(10-32-20(17)26)31-11-18(27)28)25-21(29)24-19-15-5-1-3-12(15)7-13-4-2-6-16(13)19/h7-8,14H,1-6,9-11H2,(H,27,28)(H3,22,24,25,29,30).
What are the key properties of 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid?
2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid has a molecular weight of 475.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxy]acetic acid is sourced from PubChem (CID 159377903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).