[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride

C18H21ClN2O4S — CID 120659603

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1occc1CS(=O)(=O)c1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H20N2O4S.ClH/c21-18(20-10-14-8-19-9-15(14)11-20)17-13(6-7-24-17)12-25(22,23)16-4-2-1-3-5-16;/h1-7,14-15,19H,8-12H2;1H/t14-,15+;
InChIKeySUJPWQLSVKCXFY-KBGJBQQCSA-N
MW396.90 g/mol
LogP1.97
Rot. Bonds4

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride (PubChem CID 120659603) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride
PubChem CID120659603
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride
SMILESCl.O=C(c1occc1CS(=O)(=O)c1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H20N2O4S.ClH/c21-18(20-10-14-8-19-9-15(14)11-20)17-13(6-7-24-17)12-25(22,23)16-4-2-1-3-5-16;/h1-7,14-15,19H,8-12H2;1H/t14-,15+;
InChIKeySUJPWQLSVKCXFY-KBGJBQQCSA-N
XLogP1.97
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride (CID 120659603) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride is Cl.O=C(c1occc1CS(=O)(=O)c1ccccc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride?
The InChIKey is SUJPWQLSVKCXFY-KBGJBQQCSA-N. The full InChI is InChI=1S/C18H20N2O4S.ClH/c21-18(20-10-14-8-19-9-15(14)11-20)17-13(6-7-24-17)12-25(22,23)16-4-2-1-3-5-16;/h1-7,14-15,19H,8-12H2;1H/t14-,15+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120659603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).