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

C14H17F2NO3S — CID 174299645

IUPAC2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CC2CCCC2C1
InChIInChI=1S/C14H17F2NO3S/c15-14(16)20-12-4-6-13(7-5-12)21(18,19)17-8-10-2-1-3-11(10)9-17/h4-7,10-11,14H,1-3,8-9H2
InChIKeyDZKIYAYUWJUPHN-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.71
Rot. Bonds4

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

2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 174299645) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID174299645
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(OC(F)F)cc1)N1CC2CCCC2C1
InChIInChI=1S/C14H17F2NO3S/c15-14(16)20-12-4-6-13(7-5-12)21(18,19)17-8-10-2-1-3-11(10)9-17/h4-7,10-11,14H,1-3,8-9H2
InChIKeyDZKIYAYUWJUPHN-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 174299645) is 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(c1ccc(OC(F)F)cc1)N1CC2CCCC2C1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is DZKIYAYUWJUPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c15-14(16)20-12-4-6-13(7-5-12)21(18,19)17-8-10-2-1-3-11(10)9-17/h4-7,10-11,14H,1-3,8-9H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 317.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 174299645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).