1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

C18H24N4O7S — CID 2482108

IUPAC1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1
InChIInChI=1S/C18H24N4O7S/c23-17(5-6-18(24)20-11-13-29-14-12-20)19-7-9-21(10-8-19)30(27,28)16-3-1-15(2-4-16)22(25)26/h1-4H,5-14H2
InChIKeyNJCYLKPWIXIYAH-UHFFFAOYSA-N
MW440.48 g/mol
LogP0.07
Rot. Bonds6

About 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione

1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (PubChem CID 2482108) has the molecular formula C18H24N4O7S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
PubChem CID2482108
Molecular FormulaC18H24N4O7S
Molecular Weight440.48 g/mol
Exact Mass440.14
IUPAC Name1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1
InChIInChI=1S/C18H24N4O7S/c23-17(5-6-18(24)20-11-13-29-14-12-20)19-7-9-21(10-8-19)30(27,28)16-3-1-15(2-4-16)22(25)26/h1-4H,5-14H2
InChIKeyNJCYLKPWIXIYAH-UHFFFAOYSA-N
XLogP0.07
TPSA130.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 50.07
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione (CID 2482108) is 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is NJCYLKPWIXIYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O7S/c23-17(5-6-18(24)20-11-13-29-14-12-20)19-7-9-21(10-8-19)30(27,28)16-3-1-15(2-4-16)22(25)26/h1-4H,5-14H2.
What are the key properties of 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione?
1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 440.48 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 2482108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).