(3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C14H18F2N2O3S — CID 170731351

IUPAC(3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESNC1C[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)C[C@H]2C1
InChIInChI=1S/C14H18F2N2O3S/c15-14(16)21-12-1-3-13(4-2-12)22(19,20)18-7-9-5-11(17)6-10(9)8-18/h1-4,9-11,14H,5-8,17H2/t9-,10-/m1/s1
InChIKeyKBIRUISTUSWWQS-NXEZZACHSA-N
MW332.37 g/mol
LogP1.65
Rot. Bonds4

About (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 170731351) has the molecular formula C14H18F2N2O3S and a molecular weight of 332.37 g/mol. Its IUPAC name is (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID170731351
Molecular FormulaC14H18F2N2O3S
Molecular Weight332.37 g/mol
Exact Mass332.10
IUPAC Name(3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESNC1C[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)C[C@H]2C1
InChIInChI=1S/C14H18F2N2O3S/c15-14(16)21-12-1-3-13(4-2-12)22(19,20)18-7-9-5-11(17)6-10(9)8-18/h1-4,9-11,14H,5-8,17H2/t9-,10-/m1/s1
InChIKeyKBIRUISTUSWWQS-NXEZZACHSA-N
XLogP1.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 170731351) is (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is NC1C[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)C[C@H]2C1.
What is the InChIKey of (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is KBIRUISTUSWWQS-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18F2N2O3S/c15-14(16)21-12-1-3-13(4-2-12)22(19,20)18-7-9-5-11(17)6-10(9)8-18/h1-4,9-11,14H,5-8,17H2/t9-,10-/m1/s1.
What are the key properties of (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 332.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 170731351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).