formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C20H21N5O6S — CID 157225376

IUPACformic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(S(=O)(=O)n3ncc4ccc(N5CCNCC5)cc43)c2N1.O=CO
InChIInChI=1S/C19H19N5O4S.CH2O2/c25-18-12-28-16-2-1-3-17(19(16)22-18)29(26,27)24-15-10-14(5-4-13(15)11-21-24)23-8-6-20-7-9-23;2-1-3/h1-5,10-11,20H,6-9,12H2,(H,22,25);1H,(H,2,3)
InChIKeyATLYQPFBMIQDSL-UHFFFAOYSA-N
MW459.48 g/mol
LogP0.71
Rot. Bonds3

About formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 157225376) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Nameformic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID157225376
Molecular FormulaC20H21N5O6S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC Nameformic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(S(=O)(=O)n3ncc4ccc(N5CCNCC5)cc43)c2N1.O=CO
InChIInChI=1S/C19H19N5O4S.CH2O2/c25-18-12-28-16-2-1-3-17(19(16)22-18)29(26,27)24-15-10-14(5-4-13(15)11-21-24)23-8-6-20-7-9-23;2-1-3/h1-5,10-11,20H,6-9,12H2,(H,22,25);1H,(H,2,3)
InChIKeyATLYQPFBMIQDSL-UHFFFAOYSA-N
XLogP0.71
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 157225376) is formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2cccc(S(=O)(=O)n3ncc4ccc(N5CCNCC5)cc43)c2N1.O=CO.
What is the InChIKey of formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ATLYQPFBMIQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S.CH2O2/c25-18-12-28-16-2-1-3-17(19(16)22-18)29(26,27)24-15-10-14(5-4-13(15)11-21-24)23-8-6-20-7-9-23;2-1-3/h1-5,10-11,20H,6-9,12H2,(H,22,25);1H,(H,2,3).
What are the key properties of formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 459.48 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-(6-piperazin-1-ylindazol-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 157225376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).