(3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C16H23NO4S — CID 125256674

IUPAC(3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCOC[C@]12CCC[C@@H]1CN(S(=O)(=O)c1cccc(OC)c1)C2
InChIInChI=1S/C16H23NO4S/c1-20-12-16-8-4-5-13(16)10-17(11-16)22(18,19)15-7-3-6-14(9-15)21-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyXIGMZWBVFJQXMW-CZUORRHYSA-N
MW325.43 g/mol
LogP2.13
Rot. Bonds5

About (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 125256674) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID125256674
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCOC[C@]12CCC[C@@H]1CN(S(=O)(=O)c1cccc(OC)c1)C2
InChIInChI=1S/C16H23NO4S/c1-20-12-16-8-4-5-13(16)10-17(11-16)22(18,19)15-7-3-6-14(9-15)21-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3/t13-,16-/m1/s1
InChIKeyXIGMZWBVFJQXMW-CZUORRHYSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)sulfonyl]-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindole
CID 3241747
(3R*,4R*)-3-cyclobutyl-1-[(3-methoxyphenyl)sulfonyl]-4-methyl-3-pyrrolidinol
CID 72896698
3-Methoxy-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915441
4-(Methoxymethyl)-8-(3-methoxyphenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane
CID 91922100
(3aR,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 125254419
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
2-[4-(difluoromethoxy)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 174299645
(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
(3aR)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 138973087
(3aS,6aS)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 97421370
(3aS,6aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97476930
2-(3-fluoro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 104322286

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 125256674) is (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is COC[C@]12CCC[C@@H]1CN(S(=O)(=O)c1cccc(OC)c1)C2.
What is the InChIKey of (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is XIGMZWBVFJQXMW-CZUORRHYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-20-12-16-8-4-5-13(16)10-17(11-16)22(18,19)15-7-3-6-14(9-15)21-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 325.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-(methoxymethyl)-2-(3-methoxyphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 125256674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).