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

C21H30F2N2O4S — CID 170731354

IUPAC2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCN(CC1CCOCC1)C1CC2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2C1
InChIInChI=1S/C21H30F2N2O4S/c1-24(12-15-6-8-28-9-7-15)18-10-16-13-25(14-17(16)11-18)30(26,27)20-4-2-19(3-5-20)29-21(22)23/h2-5,15-18,21H,6-14H2,1H3
InChIKeyBCKTVQSZXKRUSX-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.05
Rot. Bonds7

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

2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 170731354) has the molecular formula C21H30F2N2O4S and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID170731354
Molecular FormulaC21H30F2N2O4S
Molecular Weight444.54 g/mol
Exact Mass444.19
IUPAC Name2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCN(CC1CCOCC1)C1CC2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2C1
InChIInChI=1S/C21H30F2N2O4S/c1-24(12-15-6-8-28-9-7-15)18-10-16-13-25(14-17(16)11-18)30(26,27)20-4-2-19(3-5-20)29-21(22)23/h2-5,15-18,21H,6-14H2,1H3
InChIKeyBCKTVQSZXKRUSX-UHFFFAOYSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 170731354) is 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is CN(CC1CCOCC1)C1CC2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2C1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is BCKTVQSZXKRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O4S/c1-24(12-15-6-8-28-9-7-15)18-10-16-13-25(14-17(16)11-18)30(26,27)20-4-2-19(3-5-20)29-21(22)23/h2-5,15-18,21H,6-14H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 444.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 170731354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).