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

C15H20N2O4S — CID 99854037

IUPAC(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCN2C[C@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C15H20N2O4S/c18-17(19)14-4-6-15(7-5-14)22(20,21)9-8-16-10-12-2-1-3-13(12)11-16/h4-7,12-13H,1-3,8-11H2/t12-,13+
InChIKeyMSDROJWKXXTQMX-BETUJISGSA-N
MW324.40 g/mol
LogP2.10
Rot. Bonds5

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

(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 99854037) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID99854037
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)CCN2C[C@H]3CCC[C@H]3C2)cc1
InChIInChI=1S/C15H20N2O4S/c18-17(19)14-4-6-15(7-5-14)22(20,21)9-8-16-10-12-2-1-3-13(12)11-16/h4-7,12-13H,1-3,8-11H2/t12-,13+
InChIKeyMSDROJWKXXTQMX-BETUJISGSA-N
XLogP2.10
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
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'}

Analyze (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[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

1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one
CID 75454434
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
CID 7376357
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768724
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 99854037) is (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=[N+]([O-])c1ccc(S(=O)(=O)CCN2C[C@H]3CCC[C@H]3C2)cc1.
What is the InChIKey of (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is MSDROJWKXXTQMX-BETUJISGSA-N. The full InChI is InChI=1S/C15H20N2O4S/c18-17(19)14-4-6-15(7-5-14)22(20,21)9-8-16-10-12-2-1-3-13(12)11-16/h4-7,12-13H,1-3,8-11H2/t12-,13+.
What are the key properties of (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 324.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 99854037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).