5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide

C13H16ClN3O5S — CID 133265906

IUPAC5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2c[nH]c(=O)c(Cl)c2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C13H16ClN3O5S/c1-23(20,21)17-10-9(7-2-3-22-11(7)10)16-12(18)6-4-8(14)13(19)15-5-6/h4-5,7,9-11,17H,2-3H2,1H3,(H,15,19)(H,16,18)/t7-,9+,10-,11-/m0/s1
InChIKeyWXGVMZWNODZGPH-VFRUTBLMSA-N
MW361.81 g/mol
LogP-0.54
Rot. Bonds4

About 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide

5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 133265906) has the molecular formula C13H16ClN3O5S and a molecular weight of 361.81 g/mol. Its IUPAC name is 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID133265906
Molecular FormulaC13H16ClN3O5S
Molecular Weight361.81 g/mol
Exact Mass361.05
IUPAC Name5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)c2c[nH]c(=O)c(Cl)c2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C13H16ClN3O5S/c1-23(20,21)17-10-9(7-2-3-22-11(7)10)16-12(18)6-4-8(14)13(19)15-5-6/h4-5,7,9-11,17H,2-3H2,1H3,(H,15,19)(H,16,18)/t7-,9+,10-,11-/m0/s1
InChIKeyWXGVMZWNODZGPH-VFRUTBLMSA-N
XLogP-0.54
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 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) is 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide is CS(=O)(=O)N[C@H]1[C@H](NC(=O)c2c[nH]c(=O)c(Cl)c2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is WXGVMZWNODZGPH-VFRUTBLMSA-N. The full InChI is InChI=1S/C13H16ClN3O5S/c1-23(20,21)17-10-9(7-2-3-22-11(7)10)16-12(18)6-4-8(14)13(19)15-5-6/h4-5,7,9-11,17H,2-3H2,1H3,(H,15,19)(H,16,18)/t7-,9+,10-,11-/m0/s1.
What are the key properties of 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide?
5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 361.81 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 133265906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).