2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate

C36H38N4O12S2 — CID 90797650

IUPAC2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1cccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCOCCOCCOC(=O)c3cccc(NC(=O)NS(=O)(=O)c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C36H38N4O12S2/c1-25-7-3-13-31(21-25)53(45,46)39-35(43)37-29-11-5-9-27(23-29)33(41)51-19-17-49-15-16-50-18-20-52-34(42)28-10-6-12-30(24-28)38-36(44)40-54(47,48)32-14-4-8-26(2)22-32/h3-14,21-24H,15-20H2,1-2H3,(H2,37,39,43)(H2,38,40,44)
InChIKeyJZBBTNXGCGWCLT-UHFFFAOYSA-N
MW782.85 g/mol
LogP4.37
Rot. Bonds17

About 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate

2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 90797650) has the molecular formula C36H38N4O12S2 and a molecular weight of 782.85 g/mol. Its IUPAC name is 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Name2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID90797650
Molecular FormulaC36H38N4O12S2
Molecular Weight782.85 g/mol
Exact Mass782.19
IUPAC Name2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1cccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCOCCOCCOC(=O)c3cccc(NC(=O)NS(=O)(=O)c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C36H38N4O12S2/c1-25-7-3-13-31(21-25)53(45,46)39-35(43)37-29-11-5-9-27(23-29)33(41)51-19-17-49-15-16-50-18-20-52-34(42)28-10-6-12-30(24-28)38-36(44)40-54(47,48)32-14-4-8-26(2)22-32/h3-14,21-24H,15-20H2,1-2H3,(H2,37,39,43)(H2,38,40,44)
InChIKeyJZBBTNXGCGWCLT-UHFFFAOYSA-N
XLogP4.37
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.85
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 87975674
3-methyl-N-[3-(phenylcarbamoylsulfamoyl)phenyl]benzamide
CID 139878378
2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 7571434
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
2-[2-(2-ethoxyethoxy)ethyl]-3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 173209029
butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate
CID 22564863
(3-methylphenyl)sulfonylurea
CID 46224904
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 90797650) is 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate is Cc1cccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCOCCOCCOC(=O)c3cccc(NC(=O)NS(=O)(=O)c4cccc(C)c4)c3)c2)c1.
What is the InChIKey of 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is JZBBTNXGCGWCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O12S2/c1-25-7-3-13-31(21-25)53(45,46)39-35(43)37-29-11-5-9-27(23-29)33(41)51-19-17-49-15-16-50-18-20-52-34(42)28-10-6-12-30(24-28)38-36(44)40-54(47,48)32-14-4-8-26(2)22-32/h3-14,21-24H,15-20H2,1-2H3,(H2,37,39,43)(H2,38,40,44).
What are the key properties of 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 782.85 g/mol, XLogP of 4.37, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 90797650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).