6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride

C9H9ClF3N3O4S — CID 146225614

IUPAC6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
SMILESO=C(NCC1COc2c(S(=O)(=O)Cl)cnn2C1)C(F)(F)F
InChIInChI=1S/C9H9ClF3N3O4S/c10-21(18,19)6-2-15-16-3-5(4-20-7(6)16)1-14-8(17)9(11,12)13/h2,5H,1,3-4H2,(H,14,17)
InChIKeyDRPFCRHARNMQPW-UHFFFAOYSA-N
MW347.70 g/mol
LogP0.50
Rot. Bonds3

About 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride

6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride (PubChem CID 146225614) has the molecular formula C9H9ClF3N3O4S and a molecular weight of 347.70 g/mol. Its IUPAC name is 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride.

Molecular Properties

Compound Name6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
PubChem CID146225614
Molecular FormulaC9H9ClF3N3O4S
Molecular Weight347.70 g/mol
Exact Mass347.00
IUPAC Name6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride
SMILESO=C(NCC1COc2c(S(=O)(=O)Cl)cnn2C1)C(F)(F)F
InChIInChI=1S/C9H9ClF3N3O4S/c10-21(18,19)6-2-15-16-3-5(4-20-7(6)16)1-14-8(17)9(11,12)13/h2,5H,1,3-4H2,(H,14,17)
InChIKeyDRPFCRHARNMQPW-UHFFFAOYSA-N
XLogP0.50
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.70
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
The IUPAC name of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride (CID 146225614) is 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride.
What is the SMILES notation for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
The canonical SMILES for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride is O=C(NCC1COc2c(S(=O)(=O)Cl)cnn2C1)C(F)(F)F.
What is the InChIKey of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
The InChIKey is DRPFCRHARNMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O4S/c10-21(18,19)6-2-15-16-3-5(4-20-7(6)16)1-14-8(17)9(11,12)13/h2,5H,1,3-4H2,(H,14,17).
What are the key properties of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride?
6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride has a molecular weight of 347.70 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonyl chloride is sourced from PubChem (CID 146225614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).