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

C19H20FNO4S — CID 146120548

IUPAC(3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2c3ccccc3OC[C@@H]12
InChIInChI=1S/C19H20FNO4S/c1-24-11-13-10-21(26(22,23)15-6-4-5-14(20)9-15)19-16-7-2-3-8-18(16)25-12-17(13)19/h2-9,13,17,19H,10-12H2,1H3/t13-,17-,19-/m0/s1
InChIKeyVLNOBFUCDYLTEG-IXDGSTSKSA-N
MW377.44 g/mol
LogP2.84
Rot. Bonds4

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

(3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (PubChem CID 146120548) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
PubChem CID146120548
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name(3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
SMILESCOC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2c3ccccc3OC[C@@H]12
InChIInChI=1S/C19H20FNO4S/c1-24-11-13-10-21(26(22,23)15-6-4-5-14(20)9-15)19-16-7-2-3-8-18(16)25-12-17(13)19/h2-9,13,17,19H,10-12H2,1H3/t13-,17-,19-/m0/s1
InChIKeyVLNOBFUCDYLTEG-IXDGSTSKSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The IUPAC name of (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole (CID 146120548) is (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole.
What is the SMILES notation for (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The canonical SMILES for (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is COC[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@H]2c3ccccc3OC[C@@H]12.
What is the InChIKey of (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
The InChIKey is VLNOBFUCDYLTEG-IXDGSTSKSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-24-11-13-10-21(26(22,23)15-6-4-5-14(20)9-15)19-16-7-2-3-8-18(16)25-12-17(13)19/h2-9,13,17,19H,10-12H2,1H3/t13-,17-,19-/m0/s1.
What are the key properties of (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole?
(3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole has a molecular weight of 377.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-1-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole is sourced from PubChem (CID 146120548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).