(3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C20H24N2O5S2 — CID 18395928

IUPAC(3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(S(C)(=O)=O)[C@H]12
InChIInChI=1S/C20H24N2O5S2/c1-3-6-17-19-18(11-12-21(19)28(2,24)25)22(20(17)23)29(26,27)16-10-9-14-7-4-5-8-15(14)13-16/h4-5,7-10,13,17-19H,3,6,11-12H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyFEEMKCUIPJABFC-CEXWTWQISA-N
MW436.56 g/mol
LogP2.19
Rot. Bonds5

About (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395928) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395928
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name(3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(S(C)(=O)=O)[C@H]12
InChIInChI=1S/C20H24N2O5S2/c1-3-6-17-19-18(11-12-21(19)28(2,24)25)22(20(17)23)29(26,27)16-10-9-14-7-4-5-8-15(14)13-16/h4-5,7-10,13,17-19H,3,6,11-12H2,1-2H3/t17-,18+,19-/m1/s1
InChIKeyFEEMKCUIPJABFC-CEXWTWQISA-N
XLogP2.19
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395928) is (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(S(C)(=O)=O)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is FEEMKCUIPJABFC-CEXWTWQISA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-3-6-17-19-18(11-12-21(19)28(2,24)25)22(20(17)23)29(26,27)16-10-9-14-7-4-5-8-15(14)13-16/h4-5,7-10,13,17-19H,3,6,11-12H2,1-2H3/t17-,18+,19-/m1/s1.
What are the key properties of (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 436.56 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-methylsulfonyl-4-naphthalen-2-ylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).