1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone

C22H34N4O5S2 — CID 166948996

IUPAC1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone
SMILESC[C@@]12CN(C(=O)CS(=O)(=O)CCN)C[C@]1(C)CN(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C22H34N4O5S2/c1-21-14-25(19-5-3-18(4-6-19)24-8-11-32(28,29)12-9-24)15-22(21,2)17-26(16-21)20(27)13-33(30,31)10-7-23/h3-6H,7-17,23H2,1-2H3/t21-,22+
InChIKeyBZIPIAWCJBMOHR-SZPZYZBQSA-N
MW498.67 g/mol
LogP-0.03
Rot. Bonds6

About 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone

1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone (PubChem CID 166948996) has the molecular formula C22H34N4O5S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone
PubChem CID166948996
Molecular FormulaC22H34N4O5S2
Molecular Weight498.67 g/mol
Exact Mass498.20
IUPAC Name1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone
SMILESC[C@@]12CN(C(=O)CS(=O)(=O)CCN)C[C@]1(C)CN(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C22H34N4O5S2/c1-21-14-25(19-5-3-18(4-6-19)24-8-11-32(28,29)12-9-24)15-22(21,2)17-26(16-21)20(27)13-33(30,31)10-7-23/h3-6H,7-17,23H2,1-2H3/t21-,22+
InChIKeyBZIPIAWCJBMOHR-SZPZYZBQSA-N
XLogP-0.03
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone?
The IUPAC name of 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone (CID 166948996) is 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone is C[C@@]12CN(C(=O)CS(=O)(=O)CCN)C[C@]1(C)CN(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.
What is the InChIKey of 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone?
The InChIKey is BZIPIAWCJBMOHR-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H34N4O5S2/c1-21-14-25(19-5-3-18(4-6-19)24-8-11-32(28,29)12-9-24)15-22(21,2)17-26(16-21)20(27)13-33(30,31)10-7-23/h3-6H,7-17,23H2,1-2H3/t21-,22+.
What are the key properties of 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone?
1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone has a molecular weight of 498.67 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-aminoethylsulfonyl)ethanone is sourced from PubChem (CID 166948996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).