(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

C14H23N3O4S — CID 56899644

IUPAC(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCCCn1cc(S(=O)(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C14H23N3O4S/c1-2-3-16-9-12(6-15-16)22(20,21)17-7-10-4-13(18)14(19)5-11(10)8-17/h6,9-11,13-14,18-19H,2-5,7-8H2,1H3/t10-,11+,13-,14-/m0/s1
InChIKeyRUCXWMDSFBLIGO-XCCSTKFXSA-N
MW329.42 g/mol
LogP0.05
Rot. Bonds4

About (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol

(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (PubChem CID 56899644) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
PubChem CID56899644
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
SMILESCCCn1cc(S(=O)(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cn1
InChIInChI=1S/C14H23N3O4S/c1-2-3-16-9-12(6-15-16)22(20,21)17-7-10-4-13(18)14(19)5-11(10)8-17/h6,9-11,13-14,18-19H,2-5,7-8H2,1H3/t10-,11+,13-,14-/m0/s1
InChIKeyRUCXWMDSFBLIGO-XCCSTKFXSA-N
XLogP0.05
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The IUPAC name of (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol (CID 56899644) is (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol.
What is the SMILES notation for (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The canonical SMILES for (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is CCCn1cc(S(=O)(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)cn1.
What is the InChIKey of (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
The InChIKey is RUCXWMDSFBLIGO-XCCSTKFXSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-2-3-16-9-12(6-15-16)22(20,21)17-7-10-4-13(18)14(19)5-11(10)8-17/h6,9-11,13-14,18-19H,2-5,7-8H2,1H3/t10-,11+,13-,14-/m0/s1.
What are the key properties of (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol?
(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol has a molecular weight of 329.42 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol is sourced from PubChem (CID 56899644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).