6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline

C14H16N4O3S — CID 97178132

IUPAC6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc([S@@](=O)C[C@@H]3CCCNC3)cnc2c1
InChIInChI=1S/C14H16N4O3S/c19-18(20)11-3-4-12-13(6-11)16-8-14(17-12)22(21)9-10-2-1-5-15-7-10/h3-4,6,8,10,15H,1-2,5,7,9H2/t10-,22+/m1/s1
InChIKeyIPMNWFIJXVOGRH-STFLBKPXSA-N
MW320.37 g/mol
LogP1.65
Rot. Bonds4

About 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline

6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline (PubChem CID 97178132) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline.

Molecular Properties

Compound Name6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
PubChem CID97178132
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc([S@@](=O)C[C@@H]3CCCNC3)cnc2c1
InChIInChI=1S/C14H16N4O3S/c19-18(20)11-3-4-12-13(6-11)16-8-14(17-12)22(21)9-10-2-1-5-15-7-10/h3-4,6,8,10,15H,1-2,5,7,9H2/t10-,22+/m1/s1
InChIKeyIPMNWFIJXVOGRH-STFLBKPXSA-N
XLogP1.65
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.65
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'}

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Related Compounds

6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
CID 97178131
6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178149
6-nitro-2-[2-[(3S)-piperidin-3-yl]ethoxy]quinoxaline
CID 97177904
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
CID 97178113
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
6-nitro-2-(pyrrolidin-3-ylmethylsulfonyl)quinoxaline
CID 71636216

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline?
The IUPAC name of 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline (CID 97178132) is 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline.
What is the SMILES notation for 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline?
The canonical SMILES for 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline is O=[N+]([O-])c1ccc2nc([S@@](=O)C[C@@H]3CCCNC3)cnc2c1.
What is the InChIKey of 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline?
The InChIKey is IPMNWFIJXVOGRH-STFLBKPXSA-N. The full InChI is InChI=1S/C14H16N4O3S/c19-18(20)11-3-4-12-13(6-11)16-8-14(17-12)22(21)9-10-2-1-5-15-7-10/h3-4,6,8,10,15H,1-2,5,7,9H2/t10-,22+/m1/s1.
What are the key properties of 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline?
6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline has a molecular weight of 320.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline is sourced from PubChem (CID 97178132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).