6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride

C8H11ClN2O3S — CID 131598270

IUPAC6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
SMILESCC1(C)COc2c(S(=O)(=O)Cl)cnn2C1
InChIInChI=1S/C8H11ClN2O3S/c1-8(2)4-11-7(14-5-8)6(3-10-11)15(9,12)13/h3H,4-5H2,1-2H3
InChIKeyNKLOAMORDUPYRD-UHFFFAOYSA-N
MW250.71 g/mol
LogP1.23
Rot. Bonds1

About 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride

6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride (PubChem CID 131598270) has the molecular formula C8H11ClN2O3S and a molecular weight of 250.71 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
PubChem CID131598270
Molecular FormulaC8H11ClN2O3S
Molecular Weight250.71 g/mol
Exact Mass250.02
IUPAC Name6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
SMILESCC1(C)COc2c(S(=O)(=O)Cl)cnn2C1
InChIInChI=1S/C8H11ClN2O3S/c1-8(2)4-11-7(14-5-8)6(3-10-11)15(9,12)13/h3H,4-5H2,1-2H3
InChIKeyNKLOAMORDUPYRD-UHFFFAOYSA-N
XLogP1.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine-3-sulfonyl chloride
CID 84687958
5H,6H,7H-pyrazolo(3,2-b)(1,3)oxazine-3-sulfonamide
CID 119031861
3-[(2R)-2-tert-butylmorpholin-4-yl]sulfonyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 171359397
1-(Difluoromethyl)-3-ethoxy-pyrazole-4-sulfonyl chloride
CID 118164794
3-Ethoxy-1-(1-fluoroethyl)pyrazole-4-sulfonyl chloride
CID 123761594
6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 135241139
6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 146225614
6,6-Difluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 163198525
(6S)-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
CID 165369872
(6S)-6-[methyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 165369932
6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonic acid
CID 168073358
3-(Aminosulfonimidoyl)-6-methyl-6-(trifluoromethyl)-5,7-dihydropyrazolo[5,1-b][1,3]oxazine
CID 168750985

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
The IUPAC name of 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride (CID 131598270) is 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride.
What is the SMILES notation for 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
The canonical SMILES for 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride is CC1(C)COc2c(S(=O)(=O)Cl)cnn2C1.
What is the InChIKey of 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
The InChIKey is NKLOAMORDUPYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3S/c1-8(2)4-11-7(14-5-8)6(3-10-11)15(9,12)13/h3H,4-5H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride has a molecular weight of 250.71 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride is sourced from PubChem (CID 131598270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).