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

C18H28ClN3O3S — CID 120665321

IUPAC2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride
SMILESCCCCN(C)C(=O)c1ccccc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-3-4-9-20(2)18(22)16-7-5-6-8-17(16)25(23,24)21-12-14-10-19-11-15(14)13-21;/h5-8,14-15,19H,3-4,9-13H2,1-2H3;1H/t14-,15+;
InChIKeyRFQJVQDGVXWSTO-KBGJBQQCSA-N
MW401.96 g/mol
LogP1.82
Rot. Bonds6

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

2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride (PubChem CID 120665321) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 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]-N-butyl-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride
PubChem CID120665321
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride
SMILESCCCCN(C)C(=O)c1ccccc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-3-4-9-20(2)18(22)16-7-5-6-8-17(16)25(23,24)21-12-14-10-19-11-15(14)13-21;/h5-8,14-15,19H,3-4,9-13H2,1-2H3;1H/t14-,15+;
InChIKeyRFQJVQDGVXWSTO-KBGJBQQCSA-N
XLogP1.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 119971953
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CID 120715260
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CID 119965750
N-butyl-2-(2,3-dimethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 120725952
2-[(3-amino-4-methylpentyl)-methylsulfamoyl]-N-butyl-N-methylbenzamide;hydrochloride
CID 119992074
2-(3-aminobutylsulfamoyl)-N-butyl-N-methylbenzamide
CID 119972472
(3aR,6aS)-5-(2-chlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042402
N-butyl-N-methyl-2-[2-(methylamino)propylsulfamoyl]benzamide
CID 120824520
2-ethylsulfonyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107202478
N-butyl-N-methyl-2-[[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]sulfamoyl]benzamide
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N-butyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
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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]-N-butyl-N-methylbenzamide;hydrochloride?
The IUPAC name of 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride (CID 120665321) is 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;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]-N-butyl-N-methylbenzamide;hydrochloride?
The canonical SMILES for 2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride is CCCCN(C)C(=O)c1ccccc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.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]-N-butyl-N-methylbenzamide;hydrochloride?
The InChIKey is RFQJVQDGVXWSTO-KBGJBQQCSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-3-4-9-20(2)18(22)16-7-5-6-8-17(16)25(23,24)21-12-14-10-19-11-15(14)13-21;/h5-8,14-15,19H,3-4,9-13H2,1-2H3;1H/t14-,15+;.
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]-N-butyl-N-methylbenzamide;hydrochloride?
2-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N-butyl-N-methylbenzamide;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 1.82, 6 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]-N-butyl-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 120665321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).