3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide

C28H27FN4O4S — CID 2458333

IUPAC3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)c(C(=O)c3ccc(F)cc3)n3ccccc23)c1
InChIInChI=1S/C28H27FN4O4S/c1-4-32(5-2)38(36,37)23-10-8-9-21(17-23)28(35)31-30-18-24-19(3)26(33-16-7-6-11-25(24)33)27(34)20-12-14-22(29)15-13-20/h6-18H,4-5H2,1-3H3,(H,31,35)
InChIKeyQTDALEDGTDOJSP-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.41
Rot. Bonds9

About 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide

3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide (PubChem CID 2458333) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide
PubChem CID2458333
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)c(C(=O)c3ccc(F)cc3)n3ccccc23)c1
InChIInChI=1S/C28H27FN4O4S/c1-4-32(5-2)38(36,37)23-10-8-9-21(17-23)28(35)31-30-18-24-19(3)26(33-16-7-6-11-25(24)33)27(34)20-12-14-22(29)15-13-20/h6-18H,4-5H2,1-3H3,(H,31,35)
InChIKeyQTDALEDGTDOJSP-UHFFFAOYSA-N
XLogP4.41
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]carbamate
CID 2387590
1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6904833
N-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]pyridine-3-carboxamide
CID 6905891
N-[(3-benzoyl-2-methylindolizin-1-yl)methylideneamino]-4-bromobenzamide
CID 2312208
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 3269286
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2370159
(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
CID 6903027
1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6903729
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 2094492
N-[[2-methyl-3-(pyridine-4-carbonyl)indolizin-1-yl]methylideneamino]-4-nitrobenzamide
CID 2311239
3-(diethylsulfamoyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 135401277
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(diethylsulfamoyl)benzamide
CID 46803829

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide (CID 2458333) is 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NN=Cc2c(C)c(C(=O)c3ccc(F)cc3)n3ccccc23)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide?
The InChIKey is QTDALEDGTDOJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-4-32(5-2)38(36,37)23-10-8-9-21(17-23)28(35)31-30-18-24-19(3)26(33-16-7-6-11-25(24)33)27(34)20-12-14-22(29)15-13-20/h6-18H,4-5H2,1-3H3,(H,31,35).
What are the key properties of 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide?
3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide has a molecular weight of 534.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 2458333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).