butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate

C13H22N4O5S — CID 135241161

IUPACbutyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate
SMILESCCCCOC(=O)N(C)CC1COc2c(S(N)(=O)=O)cnn2C1
InChIInChI=1S/C13H22N4O5S/c1-3-4-5-21-13(18)16(2)7-10-8-17-12(22-9-10)11(6-15-17)23(14,19)20/h6,10H,3-5,7-9H2,1-2H3,(H2,14,19,20)
InChIKeyJRRABJIONDXQPX-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.41
Rot. Bonds6

About butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate

butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate (PubChem CID 135241161) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate
PubChem CID135241161
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Namebutyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate
SMILESCCCCOC(=O)N(C)CC1COc2c(S(N)(=O)=O)cnn2C1
InChIInChI=1S/C13H22N4O5S/c1-3-4-5-21-13(18)16(2)7-10-8-17-12(22-9-10)11(6-15-17)23(14,19)20/h6,10H,3-5,7-9H2,1-2H3,(H2,14,19,20)
InChIKeyJRRABJIONDXQPX-UHFFFAOYSA-N
XLogP0.41
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate?
The IUPAC name of butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate (CID 135241161) is butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate.
What is the SMILES notation for butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate?
The canonical SMILES for butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate is CCCCOC(=O)N(C)CC1COc2c(S(N)(=O)=O)cnn2C1.
What is the InChIKey of butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate?
The InChIKey is JRRABJIONDXQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O5S/c1-3-4-5-21-13(18)16(2)7-10-8-17-12(22-9-10)11(6-15-17)23(14,19)20/h6,10H,3-5,7-9H2,1-2H3,(H2,14,19,20).
What are the key properties of butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate?
butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate has a molecular weight of 346.41 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-methyl-N-[(3-sulfamoyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl)methyl]carbamate is sourced from PubChem (CID 135241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).