(3aS,6aR)-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 175980919

IUPAC(3aS,6aR)-2-[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)C1C[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)C[C@@H]2C1
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/t16-,17+,18?
InChIKeyBCKTVQSZXKRUSX-JWTNVVGKSA-N
MW444.54 g/mol
LogP3.05
Rot. Bonds7

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

(3aS,6aR)-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 175980919) has the molecular formula C21H30F2N2O4S and a molecular weight of 444.54 g/mol. Its IUPAC name is (3aS,6aR)-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 Name(3aS,6aR)-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 CID175980919
Molecular FormulaC21H30F2N2O4S
Molecular Weight444.54 g/mol
Exact Mass444.19
IUPAC Name(3aS,6aR)-2-[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)C1C[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)C[C@@H]2C1
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/t16-,17+,18?
InChIKeyBCKTVQSZXKRUSX-JWTNVVGKSA-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 (3aS,6aR)-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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Related Compounds

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1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 16468960
(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 125254419
5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 138637686
1-[5-[4-(Difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol
CID 139306674
1-[4-(Difluoromethoxy)phenyl]sulfonyl-4-(4-methylcyclohexyl)piperazine
CID 146627880
7-[1-[4-(Difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-2-oxa-7-azaspiro[3.4]octane
CID 146627942
(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 168996152
4-[[(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
CID 168996180
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CID 168996207

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-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 (3aS,6aR)-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 175980919) is (3aS,6aR)-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 (3aS,6aR)-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 (3aS,6aR)-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)C1C[C@@H]2CN(S(=O)(=O)c3ccc(OC(F)F)cc3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-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-JWTNVVGKSA-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/t16-,17+,18?.
What are the key properties of (3aS,6aR)-2-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aR)-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 (3aS,6aR)-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 175980919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).