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

C16H22ClN3O4S — CID 120894234

IUPAC3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide
SMILESCOc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H22ClN3O4S/c1-19(2)16(21)13-4-12(17)5-14(15(13)24-3)25(22,23)20-8-10-6-18-7-11(10)9-20/h4-5,10-11,18H,6-9H2,1-3H3/t10-,11+
InChIKeyOGEKPNGBEJOVCQ-PHIMTYICSA-N
MW387.89 g/mol
LogP0.89
Rot. Bonds4

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

3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide (PubChem CID 120894234) has the molecular formula C16H22ClN3O4S and a molecular weight of 387.89 g/mol. Its IUPAC name is 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide
PubChem CID120894234
Molecular FormulaC16H22ClN3O4S
Molecular Weight387.89 g/mol
Exact Mass387.10
IUPAC Name3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide
SMILESCOc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H22ClN3O4S/c1-19(2)16(21)13-4-12(17)5-14(15(13)24-3)25(22,23)20-8-10-6-18-7-11(10)9-20/h4-5,10-11,18H,6-9H2,1-3H3/t10-,11+
InChIKeyOGEKPNGBEJOVCQ-PHIMTYICSA-N
XLogP0.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-chloro-2-methoxy-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 120893957
5-chloro-2-methoxy-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide;hydrochloride
CID 120893956
3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 120894221
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-5-chloro-2-methoxy-N,N-dimethylbenzamide
CID 120894025
5-chloro-3-(2,3-dimethylpiperazin-1-yl)sulfonyl-2-methoxy-N,N-dimethylbenzamide
CID 120894308
5-chloro-2-methoxy-N,N-dimethyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 120894133
5-chloro-2-methoxy-N,N-dimethyl-3-(piperidin-3-ylmethylsulfamoyl)benzamide
CID 120893997
5-chloro-2-methoxy-N,N-dimethyl-3-[2-(methylamino)ethylsulfamoyl]benzamide
CID 120894029
5-chloro-N-(cyclopropylmethyl)-2-methoxy-N-methyl-3-sulfamoylbenzamide
CID 65387428
3-(2-aminoethylsulfamoyl)-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 120893948
5-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210665
3-[(3-aminocyclohexyl)sulfamoyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide;hydrochloride
CID 120894182

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide (CID 120894234) is 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide is COc1c(C(=O)N(C)C)cc(Cl)cc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide?
The InChIKey is OGEKPNGBEJOVCQ-PHIMTYICSA-N. The full InChI is InChI=1S/C16H22ClN3O4S/c1-19(2)16(21)13-4-12(17)5-14(15(13)24-3)25(22,23)20-8-10-6-18-7-11(10)9-20/h4-5,10-11,18H,6-9H2,1-3H3/t10-,11+.
What are the key properties of 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide?
3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide has a molecular weight of 387.89 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-5-chloro-2-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 120894234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).