formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane

C20H28N4O6S — CID 154919148

IUPACformic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCOc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCOC2(CCN(C)CC2)C1.O=CO
InChIInChI=1S/C19H26N4O4S.CH2O2/c1-21-10-6-19(7-11-21)15-22(12-13-27-19)28(24,25)18-14-16(4-5-17(18)26-2)23-9-3-8-20-23;2-1-3/h3-5,8-9,14H,6-7,10-13,15H2,1-2H3;1H,(H,2,3)
InChIKeyZNUIDRHZTMSVAK-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.07
Rot. Bonds4

About formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane

formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 154919148) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Nameformic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID154919148
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Nameformic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCOc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCOC2(CCN(C)CC2)C1.O=CO
InChIInChI=1S/C19H26N4O4S.CH2O2/c1-21-10-6-19(7-11-21)15-22(12-13-27-19)28(24,25)18-14-16(4-5-17(18)26-2)23-9-3-8-20-23;2-1-3/h3-5,8-9,14H,6-7,10-13,15H2,1-2H3;1H,(H,2,3)
InChIKeyZNUIDRHZTMSVAK-UHFFFAOYSA-N
XLogP1.07
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane (CID 154919148) is formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane is COc1ccc(-n2cccn2)cc1S(=O)(=O)N1CCOC2(CCN(C)CC2)C1.O=CO.
What is the InChIKey of formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is ZNUIDRHZTMSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S.CH2O2/c1-21-10-6-19(7-11-21)15-22(12-13-27-19)28(24,25)18-14-16(4-5-17(18)26-2)23-9-3-8-20-23;2-1-3/h3-5,8-9,14H,6-7,10-13,15H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane?
formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 452.53 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-(2-methoxy-5-pyrazol-1-ylphenyl)sulfonyl-9-methyl-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 154919148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).