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

C13H17N3O5S — CID 120665463

IUPAC(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-21-13-4-11(2-3-12(13)16(17)18)22(19,20)15-7-9-5-14-6-10(9)8-15/h2-4,9-10,14H,5-8H2,1H3/t9-,10+
InChIKeyMLLYGSGSWYWBJS-AOOOYVTPSA-N
MW327.36 g/mol
LogP0.44
Rot. Bonds4

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

(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120665463) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120665463
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5S/c1-21-13-4-11(2-3-12(13)16(17)18)22(19,20)15-7-9-5-14-6-10(9)8-15/h2-4,9-10,14H,5-8H2,1H3/t9-,10+
InChIKeyMLLYGSGSWYWBJS-AOOOYVTPSA-N
XLogP0.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
5-(4-chloro-3-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210657
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
1-(3-methoxy-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725790
(3aS,6aR)-5-(3,5-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665569
(2R)-2-ethynyl-6-(3-methoxy-4-nitrophenyl)sulfonyl-6-azaspiro[2.5]octane
CID 175758478
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
5-(4-fluoro-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212400
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491
[1-(3-methoxy-4-nitrophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777777
(3aS,6aR)-5-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665697
(3aS,6aR)-5-(4-bromo-2-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665530

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120665463) is (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COc1cc(S(=O)(=O)N2C[C@H]3CNC[C@H]3C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is MLLYGSGSWYWBJS-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-21-13-4-11(2-3-12(13)16(17)18)22(19,20)15-7-9-5-14-6-10(9)8-15/h2-4,9-10,14H,5-8H2,1H3/t9-,10+.
What are the key properties of (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 327.36 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-methoxy-4-nitrophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120665463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).