3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

C26H23N3O7S — CID 22564795

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C26H23N3O7S/c1-17-7-13-20(14-8-17)37(34,35)28-26(33)27-19-11-9-18(10-12-19)25(32)36-16-4-15-29-23(30)21-5-2-3-6-22(21)24(29)31/h2-3,5-14H,4,15-16H2,1H3,(H2,27,28,33)
InChIKeyXMIYSWUSRBRRCI-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.35
Rot. Bonds8

About 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate

3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 22564795) has the molecular formula C26H23N3O7S and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID22564795
Molecular FormulaC26H23N3O7S
Molecular Weight521.55 g/mol
Exact Mass521.13
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C26H23N3O7S/c1-17-7-13-20(14-8-17)37(34,35)28-26(33)27-19-11-9-18(10-12-19)25(32)36-16-4-15-29-23(30)21-5-2-3-6-22(21)24(29)31/h2-3,5-14H,4,15-16H2,1H3,(H2,27,28,33)
InChIKeyXMIYSWUSRBRRCI-UHFFFAOYSA-N
XLogP3.35
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(ethylsulfamoyl)benzoate
CID 8568285
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 1119719
3-(1,3-dioxoisoindol-2-yl)propyl 3-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 20759768
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-ethoxyethyl 4-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19171665
ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
CID 138617468

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 22564795) is 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is XMIYSWUSRBRRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7S/c1-17-7-13-20(14-8-17)37(34,35)28-26(33)27-19-11-9-18(10-12-19)25(32)36-16-4-15-29-23(30)21-5-2-3-6-22(21)24(29)31/h2-3,5-14H,4,15-16H2,1H3,(H2,27,28,33).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate?
3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 521.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 22564795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).