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

C13H17ClN2O3S — CID 43597628

IUPAC(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cc(Cl)ccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H17ClN2O3S/c1-19-12-6-10(14)2-3-13(12)20(17,18)16-5-4-9-7-15-8-11(9)16/h2-3,6,9,11,15H,4-5,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyLGVBNWJLGLHXFQ-GXSJLCMTSA-N
MW316.81 g/mol
LogP1.33
Rot. Bonds3

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

(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43597628) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43597628
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cc(Cl)ccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H17ClN2O3S/c1-19-12-6-10(14)2-3-13(12)20(17,18)16-5-4-9-7-15-8-11(9)16/h2-3,6,9,11,15H,4-5,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyLGVBNWJLGLHXFQ-GXSJLCMTSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43597628) is (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is COc1cc(Cl)ccc1S(=O)(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is LGVBNWJLGLHXFQ-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-19-12-6-10(14)2-3-13(12)20(17,18)16-5-4-9-7-15-8-11(9)16/h2-3,6,9,11,15H,4-5,7-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 316.81 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43597628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).