6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione

C15H18N4O7S — CID 151072726

IUPAC6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(S(=O)(=O)C3CCN(CCO)CC3)cc2[nH]c1=O
InChIInChI=1S/C15H18N4O7S/c20-6-5-18-3-1-9(2-4-18)27(25,26)13-8-11-10(7-12(13)19(23)24)16-14(21)15(22)17-11/h7-9,20H,1-6H2,(H,16,21)(H,17,22)
InChIKeyMILXHDXIZODHAX-UHFFFAOYSA-N
MW398.40 g/mol
LogP-0.64
Rot. Bonds5

About 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione

6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 151072726) has the molecular formula C15H18N4O7S and a molecular weight of 398.40 g/mol. Its IUPAC name is 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID151072726
Molecular FormulaC15H18N4O7S
Molecular Weight398.40 g/mol
Exact Mass398.09
IUPAC Name6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(S(=O)(=O)C3CCN(CCO)CC3)cc2[nH]c1=O
InChIInChI=1S/C15H18N4O7S/c20-6-5-18-3-1-9(2-4-18)27(25,26)13-8-11-10(7-12(13)19(23)24)16-14(21)15(22)17-11/h7-9,20H,1-6H2,(H,16,21)(H,17,22)
InChIKeyMILXHDXIZODHAX-UHFFFAOYSA-N
XLogP-0.64
TPSA166.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 151072726) is 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])c(S(=O)(=O)C3CCN(CCO)CC3)cc2[nH]c1=O.
What is the InChIKey of 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is MILXHDXIZODHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O7S/c20-6-5-18-3-1-9(2-4-18)27(25,26)13-8-11-10(7-12(13)19(23)24)16-14(21)15(22)17-11/h7-9,20H,1-6H2,(H,16,21)(H,17,22).
What are the key properties of 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione?
6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 398.40 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-hydroxyethyl)piperidin-4-yl]sulfonyl-7-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 151072726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).