(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C11H16Cl2N2O2S2 — CID 120714104

IUPAC(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)sc1Cl.Cl
InChIInChI=1S/C11H15ClN2O2S2.ClH/c1-7-2-10(17-11(7)12)18(15,16)14-5-8-3-13-4-9(8)6-14;/h2,8-9,13H,3-6H2,1H3;1H/t8-,9+;
InChIKeyHLMWSWQGQMWWST-UFIFRZAQSA-N
MW343.30 g/mol
LogP1.97
Rot. Bonds2

About (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120714104) has the molecular formula C11H16Cl2N2O2S2 and a molecular weight of 343.30 g/mol. Its IUPAC name is (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120714104
Molecular FormulaC11H16Cl2N2O2S2
Molecular Weight343.30 g/mol
Exact Mass342.00
IUPAC Name(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)sc1Cl.Cl
InChIInChI=1S/C11H15ClN2O2S2.ClH/c1-7-2-10(17-11(7)12)18(15,16)14-5-8-3-13-4-9(8)6-14;/h2,8-9,13H,3-6H2,1H3;1H/t8-,9+;
InChIKeyHLMWSWQGQMWWST-UFIFRZAQSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120714104) is (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)sc1Cl.Cl.
What is the InChIKey of (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is HLMWSWQGQMWWST-UFIFRZAQSA-N. The full InChI is InChI=1S/C11H15ClN2O2S2.ClH/c1-7-2-10(17-11(7)12)18(15,16)14-5-8-3-13-4-9(8)6-14;/h2,8-9,13H,3-6H2,1H3;1H/t8-,9+;.
What are the key properties of (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 343.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120714104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).