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

C15H22ClN3O3S — CID 120665509

IUPAC3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-17(2)15(19)11-4-3-5-14(6-11)22(20,21)18-9-12-7-16-8-13(12)10-18;/h3-6,12-13,16H,7-10H2,1-2H3;1H/t12-,13+;
InChIKeyXAKKHOMMHRCVKS-OEEJBDNKSA-N
MW359.88 g/mol
LogP0.65
Rot. Bonds3

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

3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride (PubChem CID 120665509) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride
PubChem CID120665509
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-17(2)15(19)11-4-3-5-14(6-11)22(20,21)18-9-12-7-16-8-13(12)10-18;/h3-6,12-13,16H,7-10H2,1-2H3;1H/t12-,13+;
InChIKeyXAKKHOMMHRCVKS-OEEJBDNKSA-N
XLogP0.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 99931342
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120777989
N,N-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonylbenzamide
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3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride (CID 120665509) is 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride is CN(C)C(=O)c1cccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)c1.Cl.
What is the InChIKey of 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is XAKKHOMMHRCVKS-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c1-17(2)15(19)11-4-3-5-14(6-11)22(20,21)18-9-12-7-16-8-13(12)10-18;/h3-6,12-13,16H,7-10H2,1-2H3;1H/t12-,13+;.
What are the key properties of 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride?
3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 120665509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).