3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide

C13H13ClFN3O3S — CID 167909551

IUPAC3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cc2n(n1)CCCO2)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H13ClFN3O3S/c14-9-4-10(15)6-12(5-9)22(19,20)16-8-11-7-13-18(17-11)2-1-3-21-13/h4-7,16H,1-3,8H2
InChIKeyXTJFEGNJFIWLDM-UHFFFAOYSA-N
MW345.78 g/mol
LogP1.94
Rot. Bonds4

About 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide

3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide (PubChem CID 167909551) has the molecular formula C13H13ClFN3O3S and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide
PubChem CID167909551
Molecular FormulaC13H13ClFN3O3S
Molecular Weight345.78 g/mol
Exact Mass345.04
IUPAC Name3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NCc1cc2n(n1)CCCO2)c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H13ClFN3O3S/c14-9-4-10(15)6-12(5-9)22(19,20)16-8-11-7-13-18(17-11)2-1-3-21-13/h4-7,16H,1-3,8H2
InChIKeyXTJFEGNJFIWLDM-UHFFFAOYSA-N
XLogP1.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide
CID 166427796
3-chloro-N-(1,3-dioxan-2-ylmethyl)-5-fluorobenzenesulfonamide
CID 126824889
3-chloro-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-fluorobenzenesulfonamide
CID 126832327
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-1-ethyl-6-oxopyridazine-3-carboxamide
CID 138005055
3-chloro-N-[[1-(dimethylamino)cyclopropyl]methyl]-5-fluorobenzenesulfonamide
CID 126829873
3-chloro-5-fluoro-N-naphthalen-1-ylbenzenesulfonamide
CID 59533991
N-(3-fluoro-5-pyrrolidin-1-ylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 100640945
5-cyclopropyl-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 154763220
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322498
3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096859
N-[(3,5-dichlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3858076
N-[3-fluoro-2,6-di(propan-2-yl)phenyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 175829616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide (CID 167909551) is 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide is O=S(=O)(NCc1cc2n(n1)CCCO2)c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide?
The InChIKey is XTJFEGNJFIWLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3S/c14-9-4-10(15)6-12(5-9)22(19,20)16-8-11-7-13-18(17-11)2-1-3-21-13/h4-7,16H,1-3,8H2.
What are the key properties of 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide?
3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide has a molecular weight of 345.78 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 167909551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).