N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide

C13H21N3O4S — CID 91778047

IUPACN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide
SMILESCOC[C@@H]1[C@H](NS(=O)(=O)c2c(C)cnn2C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C13H21N3O4S/c1-8-6-14-16(2)13(8)21(17,18)15-11-9-4-5-20-12(9)10(11)7-19-3/h6,9-12,15H,4-5,7H2,1-3H3/t9-,10+,11+,12-/m0/s1
InChIKeyGBDMVAOBVLILHB-QCNOEVLYSA-N
MW315.40 g/mol
LogP0.06
Rot. Bonds5

About N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide

N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide (PubChem CID 91778047) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide
PubChem CID91778047
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide
SMILESCOC[C@@H]1[C@H](NS(=O)(=O)c2c(C)cnn2C)[C@@H]2CCO[C@H]12
InChIInChI=1S/C13H21N3O4S/c1-8-6-14-16(2)13(8)21(17,18)15-11-9-4-5-20-12(9)10(11)7-19-3/h6,9-12,15H,4-5,7H2,1-3H3/t9-,10+,11+,12-/m0/s1
InChIKeyGBDMVAOBVLILHB-QCNOEVLYSA-N
XLogP0.06
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide (CID 91778047) is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide is COC[C@@H]1[C@H](NS(=O)(=O)c2c(C)cnn2C)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide?
The InChIKey is GBDMVAOBVLILHB-QCNOEVLYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-8-6-14-16(2)13(8)21(17,18)15-11-9-4-5-20-12(9)10(11)7-19-3/h6,9-12,15H,4-5,7H2,1-3H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide?
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide has a molecular weight of 315.40 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1,4-dimethylpyrazole-5-sulfonamide is sourced from PubChem (CID 91778047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).