(3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C10H13ClN2O2S2 — CID 43597641

IUPAC(3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H13ClN2O2S2/c11-9-1-2-10(16-9)17(14,15)13-4-3-7-5-12-6-8(7)13/h1-2,7-8,12H,3-6H2/t7-,8+/m0/s1
InChIKeyZNUFBDUGBMGBKY-JGVFFNPUSA-N
MW292.81 g/mol
LogP1.38
Rot. Bonds2

About (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43597641) has the molecular formula C10H13ClN2O2S2 and a molecular weight of 292.81 g/mol. Its IUPAC name is (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43597641
Molecular FormulaC10H13ClN2O2S2
Molecular Weight292.81 g/mol
Exact Mass292.01
IUPAC Name(3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=S(=O)(c1ccc(Cl)s1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C10H13ClN2O2S2/c11-9-1-2-10(16-9)17(14,15)13-4-3-7-5-12-6-8(7)13/h1-2,7-8,12H,3-6H2/t7-,8+/m0/s1
InChIKeyZNUFBDUGBMGBKY-JGVFFNPUSA-N
XLogP1.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43597641) is (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=S(=O)(c1ccc(Cl)s1)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is ZNUFBDUGBMGBKY-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H13ClN2O2S2/c11-9-1-2-10(16-9)17(14,15)13-4-3-7-5-12-6-8(7)13/h1-2,7-8,12H,3-6H2/t7-,8+/m0/s1.
What are the key properties of (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 292.81 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(5-chlorothiophen-2-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43597641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).