(3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

C21H27ClN4O4S — CID 57399887

IUPAC(3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2C[C@H]3CN(C)C[C@H]3C2)c(C)cc1Cl
InChIInChI=1S/C21H27ClN4O4S/c1-13-7-19(14(2)6-17(13)22)31(29,30)26-5-4-23-21(28)18(26)8-20(27)25-11-15-9-24(3)10-16(15)12-25/h4-7,15-16,18H,8-12H2,1-3H3,(H,23,28)/t15-,16+,18-/m1/s1
InChIKeyMXKWBXHRDFRZAQ-SOLBZPMBSA-N
MW466.99 g/mol
LogP1.33
Rot. Bonds4

About (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 57399887) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID57399887
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name(3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2C[C@H]3CN(C)C[C@H]3C2)c(C)cc1Cl
InChIInChI=1S/C21H27ClN4O4S/c1-13-7-19(14(2)6-17(13)22)31(29,30)26-5-4-23-21(28)18(26)8-20(27)25-11-15-9-24(3)10-16(15)12-25/h4-7,15-16,18H,8-12H2,1-3H3,(H,23,28)/t15-,16+,18-/m1/s1
InChIKeyMXKWBXHRDFRZAQ-SOLBZPMBSA-N
XLogP1.33
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 57399887) is (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2C[C@H]3CN(C)C[C@H]3C2)c(C)cc1Cl.
What is the InChIKey of (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is MXKWBXHRDFRZAQ-SOLBZPMBSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-13-7-19(14(2)6-17(13)22)31(29,30)26-5-4-23-21(28)18(26)8-20(27)25-11-15-9-24(3)10-16(15)12-25/h4-7,15-16,18H,8-12H2,1-3H3,(H,23,28)/t15-,16+,18-/m1/s1.
What are the key properties of (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one?
(3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 466.99 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 57399887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).