(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H16Cl2N2O2S — CID 120665336

IUPAC(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16Cl2N2O2S/c14-12-2-1-9(3-13(12)15)8-20(18,19)17-6-10-4-16-5-11(10)7-17/h1-3,10-11,16H,4-8H2/t10-,11+
InChIKeyLWUJUYCPWIAYTA-PHIMTYICSA-N
MW335.26 g/mol
LogP1.97
Rot. Bonds3

About (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120665336) has the molecular formula C13H16Cl2N2O2S and a molecular weight of 335.26 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120665336
Molecular FormulaC13H16Cl2N2O2S
Molecular Weight335.26 g/mol
Exact Mass334.03
IUPAC Name(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16Cl2N2O2S/c14-12-2-1-9(3-13(12)15)8-20(18,19)17-6-10-4-16-5-11(10)7-17/h1-3,10-11,16H,4-8H2/t10-,11+
InChIKeyLWUJUYCPWIAYTA-PHIMTYICSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methylsulfonyl]piperazine
CID 119961725
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959718
(3aR,6aS)-5-[[3-(trifluoromethyl)phenyl]methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665429
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-(4-fluorophenyl)morpholine
CID 56581847
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
5-[(3,4-dichlorophenyl)methylsulfonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56514315
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-2-yl]methanamine
CID 119969410
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189
1-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylpiperidine
CID 56513515
2-(3,4-dichlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66212663
N-[2-(2-chlorophenoxy)ethyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164333

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120665336) is (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is O=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LWUJUYCPWIAYTA-PHIMTYICSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2S/c14-12-2-1-9(3-13(12)15)8-20(18,19)17-6-10-4-16-5-11(10)7-17/h1-3,10-11,16H,4-8H2/t10-,11+.
What are the key properties of (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 335.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3,4-dichlorophenyl)methylsulfonyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120665336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).