N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide

C12H16N4O4S — CID 133267982

IUPACN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2ccnnc2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C12H16N4O4S/c1-21(18,19)16-10-9(8-3-5-20-11(8)10)15-12(17)7-2-4-13-14-6-7/h2,4,6,8-11,16H,3,5H2,1H3,(H,15,17)/t8-,9+,10-,11-/m0/s1
InChIKeyQWCICPHSZZQRPM-VLEAKVRGSA-N
MW312.35 g/mol
LogP-1.09
Rot. Bonds4

About N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide

N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide (PubChem CID 133267982) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide
PubChem CID133267982
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2ccnnc2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C12H16N4O4S/c1-21(18,19)16-10-9(8-3-5-20-11(8)10)15-12(17)7-2-4-13-14-6-7/h2,4,6,8-11,16H,3,5H2,1H3,(H,15,17)/t8-,9+,10-,11-/m0/s1
InChIKeyQWCICPHSZZQRPM-VLEAKVRGSA-N
XLogP-1.09
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 91770325
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 91792598
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 91795886
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide
CID 133267559
5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 133265906
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-pyrazin-2-ylpropanamide
CID 91786687
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 133266829
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 133267387
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 91775099
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-4-carboxamide
CID 91766543
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 133268837
N-methylsulfonylpyridazine-4-carboxamide
CID 130725112

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide (CID 133267982) is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide is CS(=O)(=O)N[C@H]1[C@H](NC(=O)c2ccnnc2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide?
The InChIKey is QWCICPHSZZQRPM-VLEAKVRGSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-21(18,19)16-10-9(8-3-5-20-11(8)10)15-12(17)7-2-4-13-14-6-7/h2,4,6,8-11,16H,3,5H2,1H3,(H,15,17)/t8-,9+,10-,11-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide?
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide has a molecular weight of 312.35 g/mol, XLogP of -1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 133267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).