(4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C14H20N2O5S2 — CID 70754566

IUPAC(4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOc1cccc(S(=O)(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C14H20N2O5S2/c1-15-6-7-16(14-10-22(17,18)9-13(14)15)23(19,20)12-5-3-4-11(8-12)21-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyXTOHUILGQOZAMR-KGLIPLIRSA-N
MW360.46 g/mol
LogP-0.20
Rot. Bonds3

About (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 70754566) has the molecular formula C14H20N2O5S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID70754566
Molecular FormulaC14H20N2O5S2
Molecular Weight360.46 g/mol
Exact Mass360.08
IUPAC Name(4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOc1cccc(S(=O)(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
InChIInChI=1S/C14H20N2O5S2/c1-15-6-7-16(14-10-22(17,18)9-13(14)15)23(19,20)12-5-3-4-11(8-12)21-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyXTOHUILGQOZAMR-KGLIPLIRSA-N
XLogP-0.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
(3R)-3-tert-butyl-4-(3-methoxyphenyl)sulfonylmorpholin-2-one
CID 58017459
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290131
(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706171
1-[2-[(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 10499156
1-(3-methoxyphenyl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 87052108
ethane;1-(3-methoxyphenyl)sulfonylpiperidin-4-one
CID 143985284
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 70754566) is (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is COc1cccc(S(=O)(=O)N2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)c1.
What is the InChIKey of (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is XTOHUILGQOZAMR-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20N2O5S2/c1-15-6-7-16(14-10-22(17,18)9-13(14)15)23(19,20)12-5-3-4-11(8-12)21-2/h3-5,8,13-14H,6-7,9-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 360.46 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 70754566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).