1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one

C21H19N5O6S — CID 46277841

IUPAC1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one
SMILESCn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3c21
InChIInChI=1S/C21H19N5O6S/c1-23-13-22-19-20(23)17-12-16(6-7-18(17)32-21(19)27)33(30,31)25-10-8-24(9-11-25)14-2-4-15(5-3-14)26(28)29/h2-7,12-13H,8-11H2,1H3
InChIKeyGWMKDWIOJKWKCO-UHFFFAOYSA-N
MW469.48 g/mol
LogP2.10
Rot. Bonds4

About 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one

1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one (PubChem CID 46277841) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one.

Molecular Properties

Compound Name1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one
PubChem CID46277841
Molecular FormulaC21H19N5O6S
Molecular Weight469.48 g/mol
Exact Mass469.11
IUPAC Name1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one
SMILESCn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3c21
InChIInChI=1S/C21H19N5O6S/c1-23-13-22-19-20(23)17-12-16(6-7-18(17)32-21(19)27)33(30,31)25-10-8-24(9-11-25)14-2-4-15(5-3-14)26(28)29/h2-7,12-13H,8-11H2,1H3
InChIKeyGWMKDWIOJKWKCO-UHFFFAOYSA-N
XLogP2.10
TPSA131.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one?
The IUPAC name of 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one (CID 46277841) is 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one.
What is the SMILES notation for 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one?
The canonical SMILES for 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one is Cn1cnc2c(=O)oc3ccc(S(=O)(=O)N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3c21.
What is the InChIKey of 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one?
The InChIKey is GWMKDWIOJKWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S/c1-23-13-22-19-20(23)17-12-16(6-7-18(17)32-21(19)27)33(30,31)25-10-8-24(9-11-25)14-2-4-15(5-3-14)26(28)29/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one?
1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one has a molecular weight of 469.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylchromeno[3,4-d]imidazol-4-one is sourced from PubChem (CID 46277841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).