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

C14H18BrN3O3S — CID 120714086

IUPACN-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Br
InChIInChI=1S/C14H18BrN3O3S/c1-9(19)17-14-3-2-12(4-13(14)15)22(20,21)18-7-10-5-16-6-11(10)8-18/h2-4,10-11,16H,5-8H2,1H3,(H,17,19)/t10-,11+
InChIKeyPEMYWHCSWVWCCX-PHIMTYICSA-N
MW388.29 g/mol
LogP1.25
Rot. Bonds3

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

N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide (PubChem CID 120714086) has the molecular formula C14H18BrN3O3S and a molecular weight of 388.29 g/mol. Its IUPAC name is N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide
PubChem CID120714086
Molecular FormulaC14H18BrN3O3S
Molecular Weight388.29 g/mol
Exact Mass387.03
IUPAC NameN-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Br
InChIInChI=1S/C14H18BrN3O3S/c1-9(19)17-14-3-2-12(4-13(14)15)22(20,21)18-7-10-5-16-6-11(10)8-18/h2-4,10-11,16H,5-8H2,1H3,(H,17,19)/t10-,11+
InChIKeyPEMYWHCSWVWCCX-PHIMTYICSA-N
XLogP1.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-bromo-4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120710147
N-[2-bromo-4-(pyrrolidin-3-ylsulfamoyl)phenyl]acetamide
CID 120707655
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
N-[2-bromo-4-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide
CID 120723238
N-[2-bromo-4-[(4-methylpiperidin-3-yl)sulfamoyl]phenyl]acetamide;hydrochloride
CID 120723237
N-[2-bromo-4-(2-hydroxypentylsulfamoyl)phenyl]acetamide
CID 119043904
N-[4-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-chloro-5-fluorophenyl]acetamide;hydrochloride
CID 120665641
5-(3,5-dimethylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213569
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665823
N-[4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-bromophenyl]acetamide;hydrochloride
CID 120708030
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide?
The IUPAC name of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide (CID 120714086) is N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide.
What is the SMILES notation for N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide?
The canonical SMILES for N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)cc1Br.
What is the InChIKey of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide?
The InChIKey is PEMYWHCSWVWCCX-PHIMTYICSA-N. The full InChI is InChI=1S/C14H18BrN3O3S/c1-9(19)17-14-3-2-12(4-13(14)15)22(20,21)18-7-10-5-16-6-11(10)8-18/h2-4,10-11,16H,5-8H2,1H3,(H,17,19)/t10-,11+.
What are the key properties of N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide?
N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide has a molecular weight of 388.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2-bromophenyl]acetamide is sourced from PubChem (CID 120714086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).