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

C14H18ClN3O2S — CID 120665467

IUPAC2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1C#N.Cl
InChIInChI=1S/C14H17N3O2S.ClH/c1-10-3-2-4-14(13(10)5-15)20(18,19)17-8-11-6-16-7-12(11)9-17;/h2-4,11-12,16H,6-9H2,1H3;1H/t11-,12+;
InChIKeyHKEJSDVNMRIMCC-IWKKHLOMSA-N
MW327.84 g/mol
LogP1.13
Rot. Bonds2

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

2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride (PubChem CID 120665467) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride
PubChem CID120665467
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1C#N.Cl
InChIInChI=1S/C14H17N3O2S.ClH/c1-10-3-2-4-14(13(10)5-15)20(18,19)17-8-11-6-16-7-12(11)9-17;/h2-4,11-12,16H,6-9H2,1H3;1H/t11-,12+;
InChIKeyHKEJSDVNMRIMCC-IWKKHLOMSA-N
XLogP1.13
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
(3aS,6aR)-5-(3-fluoro-2-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665542
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714096
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzonitrile
CID 79036980
(3aR,6aS)-5-(2-chlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042402
(3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665278
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-6-fluorobenzonitrile
CID 103931359
2-cyano-3-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 91647295
2-methyl-6-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 97340741
5-(2-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212787
(3aS,6aR)-5-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665189

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride?
The IUPAC name of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride (CID 120665467) is 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride?
The canonical SMILES for 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride is Cc1cccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1C#N.Cl.
What is the InChIKey of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride?
The InChIKey is HKEJSDVNMRIMCC-IWKKHLOMSA-N. The full InChI is InChI=1S/C14H17N3O2S.ClH/c1-10-3-2-4-14(13(10)5-15)20(18,19)17-8-11-6-16-7-12(11)9-17;/h2-4,11-12,16H,6-9H2,1H3;1H/t11-,12+;.
What are the key properties of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride?
2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride has a molecular weight of 327.84 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-6-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 120665467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).