(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C12H15BrClN3O4S — CID 120665530

IUPAC(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H14BrN3O4S.ClH/c13-10-1-2-12(11(3-10)16(17)18)21(19,20)15-6-8-4-14-5-9(8)7-15;/h1-3,8-9,14H,4-7H2;1H/t8-,9+;
InChIKeyPKPMYWSJLOBWGO-UFIFRZAQSA-N
MW412.69 g/mol
LogP1.62
Rot. Bonds3

About (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120665530) has the molecular formula C12H15BrClN3O4S and a molecular weight of 412.69 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120665530
Molecular FormulaC12H15BrClN3O4S
Molecular Weight412.69 g/mol
Exact Mass410.97
IUPAC Name(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H14BrN3O4S.ClH/c13-10-1-2-12(11(3-10)16(17)18)21(19,20)15-6-8-4-14-5-9(8)7-15;/h1-3,8-9,14H,4-7H2;1H/t8-,9+;
InChIKeyPKPMYWSJLOBWGO-UFIFRZAQSA-N
XLogP1.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.69
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212400
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
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CID 119982172
1-(4-bromo-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980200
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
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CID 120665463
[1-(4-bromo-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988924
(3aS,6aR)-5-(2-bromo-5-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665278
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120665530) is (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is PKPMYWSJLOBWGO-UFIFRZAQSA-N. The full InChI is InChI=1S/C12H14BrN3O4S.ClH/c13-10-1-2-12(11(3-10)16(17)18)21(19,20)15-6-8-4-14-5-9(8)7-15;/h1-3,8-9,14H,4-7H2;1H/t8-,9+;.
What are the key properties of (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 412.69 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120665530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).