N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide

C28H38N4O12S4 — CID 164663221

IUPACN-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
SMILESCCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(C1CCS(=O)(=O)C1)N(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OCC
InChIInChI=1S/C28H38N4O12S4/c1-5-43-25-9-7-21(29-19(3)33)15-27(25)47(39,40)31(23-11-13-45(35,36)17-23)32(24-12-14-46(37,38)18-24)48(41,42)28-16-22(30-20(4)34)8-10-26(28)44-6-2/h7-10,15-16,23-24H,5-6,11-14,17-18H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyJADWVCQXQBICAM-UHFFFAOYSA-N
MW750.90 g/mol
LogP1.37
Rot. Bonds13

About N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide

N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide (PubChem CID 164663221) has the molecular formula C28H38N4O12S4 and a molecular weight of 750.90 g/mol. Its IUPAC name is N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
PubChem CID164663221
Molecular FormulaC28H38N4O12S4
Molecular Weight750.90 g/mol
Exact Mass750.14
IUPAC NameN-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
SMILESCCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(C1CCS(=O)(=O)C1)N(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OCC
InChIInChI=1S/C28H38N4O12S4/c1-5-43-25-9-7-21(29-19(3)33)15-27(25)47(39,40)31(23-11-13-45(35,36)17-23)32(24-12-14-46(37,38)18-24)48(41,42)28-16-22(30-20(4)34)8-10-26(28)44-6-2/h7-10,15-16,23-24H,5-6,11-14,17-18H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyJADWVCQXQBICAM-UHFFFAOYSA-N
XLogP1.37
TPSA219.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[4-ethoxy-3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfamoyl]phenyl]acetamide
CID 164663204
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 41146979
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520987
N-[3-[benzyl-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
CID 164663208
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-3,4-diethoxybenzenesulfonamide
CID 55578389
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 9470209
N-[4-ethoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 51699027
5-acetamido-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
CID 110764490
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,5-dimethylbenzamide
CID 26421618
4-[[3-(dimethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672346
2-(cyclopropylmethylamino)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide;hydrochloride
CID 119693192

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide?
The IUPAC name of N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide (CID 164663221) is N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide.
What is the SMILES notation for N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide?
The canonical SMILES for N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide is CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(C1CCS(=O)(=O)C1)N(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OCC.
What is the InChIKey of N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide?
The InChIKey is JADWVCQXQBICAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O12S4/c1-5-43-25-9-7-21(29-19(3)33)15-27(25)47(39,40)31(23-11-13-45(35,36)17-23)32(24-12-14-46(37,38)18-24)48(41,42)28-16-22(30-20(4)34)8-10-26(28)44-6-2/h7-10,15-16,23-24H,5-6,11-14,17-18H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide?
N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide has a molecular weight of 750.90 g/mol, XLogP of 1.37, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide is sourced from PubChem (CID 164663221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).