6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline

C13H14N4O4S — CID 97178113

IUPAC6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc(S(=O)(=O)C[C@H]3CCNC3)cnc2c1
InChIInChI=1S/C13H14N4O4S/c18-17(19)10-1-2-11-12(5-10)15-7-13(16-11)22(20,21)8-9-3-4-14-6-9/h1-2,5,7,9,14H,3-4,6,8H2/t9-/m0/s1
InChIKeyGQEGXMVVMZDZBU-VIFPVBQESA-N
MW322.35 g/mol
LogP0.92
Rot. Bonds4

About 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline

6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline (PubChem CID 97178113) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline.

Molecular Properties

Compound Name6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
PubChem CID97178113
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc(S(=O)(=O)C[C@H]3CCNC3)cnc2c1
InChIInChI=1S/C13H14N4O4S/c18-17(19)10-1-2-11-12(5-10)15-7-13(16-11)22(20,21)8-9-3-4-14-6-9/h1-2,5,7,9,14H,3-4,6,8H2/t9-/m0/s1
InChIKeyGQEGXMVVMZDZBU-VIFPVBQESA-N
XLogP0.92
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-nitro-2-(pyrrolidin-3-ylmethylsulfonyl)quinoxaline
CID 71636216
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]pyridine
CID 97177838
6-nitro-2-[2-[(3S)-piperidin-3-yl]ethoxy]quinoxaline
CID 97177904
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062
6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178149
6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
CID 97178132
6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71635770
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641222
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline?
The IUPAC name of 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline (CID 97178113) is 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline.
What is the SMILES notation for 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline?
The canonical SMILES for 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline is O=[N+]([O-])c1ccc2nc(S(=O)(=O)C[C@H]3CCNC3)cnc2c1.
What is the InChIKey of 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline?
The InChIKey is GQEGXMVVMZDZBU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4O4S/c18-17(19)10-1-2-11-12(5-10)15-7-13(16-11)22(20,21)8-9-3-4-14-6-9/h1-2,5,7,9,14H,3-4,6,8H2/t9-/m0/s1.
What are the key properties of 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline?
6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline has a molecular weight of 322.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline is sourced from PubChem (CID 97178113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).