(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

C20H22FNO5S — CID 146120765

IUPAC(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)[C@H]2c3cc(F)ccc3OC[C@@H]12
InChIInChI=1S/C20H22FNO5S/c1-25-11-13-10-22(28(23,24)16-6-4-15(26-2)5-7-16)20-17-9-14(21)3-8-19(17)27-12-18(13)20/h3-9,13,18,20H,10-12H2,1-2H3/t13-,18-,20-/m0/s1
InChIKeyBUGXTENIICAUQP-GMVOTWDCSA-N
MW407.46 g/mol
LogP2.85
Rot. Bonds5

About (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole

(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120765) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120765
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)[C@H]2c3cc(F)ccc3OC[C@@H]12
InChIInChI=1S/C20H22FNO5S/c1-25-11-13-10-22(28(23,24)16-6-4-15(26-2)5-7-16)20-17-9-14(21)3-8-19(17)27-12-18(13)20/h3-9,13,18,20H,10-12H2,1-2H3/t13-,18-,20-/m0/s1
InChIKeyBUGXTENIICAUQP-GMVOTWDCSA-N
XLogP2.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole with MolForge

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Related Compounds

(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-pyridin-3-ylsulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120729
[(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-morpholin-4-ylmethanone
CID 146120693
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120575
(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120662
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
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5-fluoro-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 3575663
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
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3,9-difluoro-5-(4-methoxyphenyl)sulfonyl-6-methyl-6H-phenanthridine
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120765) is (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.
What is the SMILES notation for (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is COC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)[C@H]2c3cc(F)ccc3OC[C@@H]12.
What is the InChIKey of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is BUGXTENIICAUQP-GMVOTWDCSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-25-11-13-10-22(28(23,24)16-6-4-15(26-2)5-7-16)20-17-9-14(21)3-8-19(17)27-12-18(13)20/h3-9,13,18,20H,10-12H2,1-2H3/t13-,18-,20-/m0/s1.
What are the key properties of (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 407.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-8-fluoro-3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).