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

C15H22N2O3S — CID 43597671

IUPAC(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cc(C)c(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-10-6-13(20-3)7-11(2)15(10)21(18,19)17-5-4-12-8-16-9-14(12)17/h6-7,12,14,16H,4-5,8-9H2,1-3H3/t12-,14+/m0/s1
InChIKeyTZSFCXBWIRCBQG-GXTWGEPZSA-N
MW310.42 g/mol
LogP1.29
Rot. Bonds3

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

(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 43597671) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID43597671
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCOc1cc(C)c(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-10-6-13(20-3)7-11(2)15(10)21(18,19)17-5-4-12-8-16-9-14(12)17/h6-7,12,14,16H,4-5,8-9H2,1-3H3/t12-,14+/m0/s1
InChIKeyTZSFCXBWIRCBQG-GXTWGEPZSA-N
XLogP1.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)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-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 43597671) is (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is COc1cc(C)c(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)c(C)c1.
What is the InChIKey of (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is TZSFCXBWIRCBQG-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-6-13(20-3)7-11(2)15(10)21(18,19)17-5-4-12-8-16-9-14(12)17/h6-7,12,14,16H,4-5,8-9H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 310.42 g/mol, XLogP of 1.29, 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-methoxy-2,6-dimethylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43597671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).