(4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C17H25N3O4S2 — CID 72938641

IUPAC(4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(S(=O)(=O)N1CCCC1)CCN2Cc1ccccc1
InChIInChI=1S/C17H25N3O4S2/c21-25(22)13-16-17(14-25)20(26(23,24)19-8-4-5-9-19)11-10-18(16)12-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m1/s1
InChIKeyPFGIXSPPKABQMO-SJORKVTESA-N
MW399.54 g/mol
LogP0.31
Rot. Bonds4

About (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 72938641) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID72938641
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name(4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(S(=O)(=O)N1CCCC1)CCN2Cc1ccccc1
InChIInChI=1S/C17H25N3O4S2/c21-25(22)13-16-17(14-25)20(26(23,24)19-8-4-5-9-19)11-10-18(16)12-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m1/s1
InChIKeyPFGIXSPPKABQMO-SJORKVTESA-N
XLogP0.31
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 72938641) is (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2[C@H](C1)N(S(=O)(=O)N1CCCC1)CCN2Cc1ccccc1.
What is the InChIKey of (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is PFGIXSPPKABQMO-SJORKVTESA-N. The full InChI is InChI=1S/C17H25N3O4S2/c21-25(22)13-16-17(14-25)20(26(23,24)19-8-4-5-9-19)11-10-18(16)12-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 399.54 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-benzyl-4-pyrrolidin-1-ylsulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 72938641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).