ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen

C24H45FN2O4S — CID 170731423

IUPACethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen
SMILESCC.CC(F)Oc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1.CNCC1CCOCC1.[H][H].[H][H]
InChIInChI=1S/C15H20FNO3S.C7H15NO.C2H6.2H2/c1-11(16)20-14-5-7-15(8-6-14)21(18,19)17-9-12-3-2-4-13(12)10-17;1-8-6-7-2-4-9-5-3-7;1-2;;/h5-8,11-13H,2-4,9-10H2,1H3;7-8H,2-6H2,1H3;1-2H3;2*1H
InChIKeyQEZNOGAREOMXIP-UHFFFAOYSA-N
MW476.70 g/mol
LogP4.95
Rot. Bonds6

About ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen

ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen (PubChem CID 170731423) has the molecular formula C24H45FN2O4S and a molecular weight of 476.70 g/mol. Its IUPAC name is ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen
PubChem CID170731423
Molecular FormulaC24H45FN2O4S
Molecular Weight476.70 g/mol
Exact Mass476.31
IUPAC Nameethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen
SMILESCC.CC(F)Oc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1.CNCC1CCOCC1.[H][H].[H][H]
InChIInChI=1S/C15H20FNO3S.C7H15NO.C2H6.2H2/c1-11(16)20-14-5-7-15(8-6-14)21(18,19)17-9-12-3-2-4-13(12)10-17;1-8-6-7-2-4-9-5-3-7;1-2;;/h5-8,11-13H,2-4,9-10H2,1H3;7-8H,2-6H2,1H3;1-2H3;2*1H
InChIKeyQEZNOGAREOMXIP-UHFFFAOYSA-N
XLogP4.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen with MolForge

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Related Compounds

N-methyl-1-[1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119978171
N-methyl-1-[1-[4-(3-methylbutyl)phenyl]sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119978398
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)phenoxy]ethanamine
CID 115562926
N-methyl-1-[1-(4-propoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119978174
N-methyl-1-[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 63264368
[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119978011
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
(2R)-N-cyclopentyl-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 9332126
1-[1-[4-(2-methoxyethoxy)phenyl]sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978169
(2S)-N-cyclopropyl-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 41094222
N-methyl-1-(oxan-4-yl)methanamine
CID 22225668
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen?
The IUPAC name of ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen (CID 170731423) is ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen.
What is the SMILES notation for ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen?
The canonical SMILES for ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen is CC.CC(F)Oc1ccc(S(=O)(=O)N2CC3CCCC3C2)cc1.CNCC1CCOCC1.[H][H].[H][H].
What is the InChIKey of ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen?
The InChIKey is QEZNOGAREOMXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S.C7H15NO.C2H6.2H2/c1-11(16)20-14-5-7-15(8-6-14)21(18,19)17-9-12-3-2-4-13(12)10-17;1-8-6-7-2-4-9-5-3-7;1-2;;/h5-8,11-13H,2-4,9-10H2,1H3;7-8H,2-6H2,1H3;1-2H3;2*1H.
What are the key properties of ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen?
ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen has a molecular weight of 476.70 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(1-fluoroethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;N-methyl-1-(oxan-4-yl)methanamine;molecular hydrogen is sourced from PubChem (CID 170731423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).