(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide

C21H25N3O7S2 — CID 143262973

IUPAC(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CC[C@@H]4OCC[C@@H]4[C@@H]3C(=O)NN)cc2)cc1
InChIInChI=1S/C21H25N3O7S2/c1-32(26,27)16-6-2-14(3-7-16)31-15-4-8-17(9-5-15)33(28,29)24-12-10-19-18(11-13-30-19)20(24)21(25)23-22/h2-9,18-20H,10-13,22H2,1H3,(H,23,25)/t18-,19-,20+/m0/s1
InChIKeyTWBLIRUALFKPRW-SLFFLAALSA-N
MW495.58 g/mol
LogP1.04
Rot. Bonds6

About (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide

(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide (PubChem CID 143262973) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide.

Molecular Properties

Compound Name(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide
PubChem CID143262973
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Name(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide
SMILESCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CC[C@@H]4OCC[C@@H]4[C@@H]3C(=O)NN)cc2)cc1
InChIInChI=1S/C21H25N3O7S2/c1-32(26,27)16-6-2-14(3-7-16)31-15-4-8-17(9-5-15)33(28,29)24-12-10-19-18(11-13-30-19)20(24)21(25)23-22/h2-9,18-20H,10-13,22H2,1H3,(H,23,25)/t18-,19-,20+/m0/s1
InChIKeyTWBLIRUALFKPRW-SLFFLAALSA-N
XLogP1.04
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide?
The IUPAC name of (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide (CID 143262973) is (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide.
What is the SMILES notation for (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide?
The canonical SMILES for (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide is CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CC[C@@H]4OCC[C@@H]4[C@@H]3C(=O)NN)cc2)cc1.
What is the InChIKey of (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide?
The InChIKey is TWBLIRUALFKPRW-SLFFLAALSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-32(26,27)16-6-2-14(3-7-16)31-15-4-8-17(9-5-15)33(28,29)24-12-10-19-18(11-13-30-19)20(24)21(25)23-22/h2-9,18-20H,10-13,22H2,1H3,(H,23,25)/t18-,19-,20+/m0/s1.
What are the key properties of (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide?
(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide has a molecular weight of 495.58 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide is sourced from PubChem (CID 143262973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).