2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate

C21H25NO7S2 — CID 42902905

IUPAC2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
SMILESCc1cccc(C)c1OCCOC(=O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO7S2/c1-15-4-3-5-16(2)20(15)28-11-12-29-21(23)17-6-8-19(9-7-17)31(26,27)22-18-10-13-30(24,25)14-18/h3-9,18,22H,10-14H2,1-2H3
InChIKeyHTEMUISBVGHBRO-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.00
Rot. Bonds8

About 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate

2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate (PubChem CID 42902905) has the molecular formula C21H25NO7S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
PubChem CID42902905
Molecular FormulaC21H25NO7S2
Molecular Weight467.57 g/mol
Exact Mass467.11
IUPAC Name2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
SMILESCc1cccc(C)c1OCCOC(=O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO7S2/c1-15-4-3-5-16(2)20(15)28-11-12-29-21(23)17-6-8-19(9-7-17)31(26,27)22-18-10-13-30(24,25)14-18/h3-9,18,22H,10-14H2,1-2H3
InChIKeyHTEMUISBVGHBRO-UHFFFAOYSA-N
XLogP2.00
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 25035168
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 24680155
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
(4-chlorophenyl) 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 43038591
N-cyclopentyl-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 109059272
4-(cyclopropylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 109058398
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108565354
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 24640055
N-(benzhydrylideneamino)-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 43036891
4-(2,5-dimethylpyrrol-1-yl)-N-[4-[[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]benzamide
CID 40796098

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The IUPAC name of 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate (CID 42902905) is 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The canonical SMILES for 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate is Cc1cccc(C)c1OCCOC(=O)c1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
The InChIKey is HTEMUISBVGHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S2/c1-15-4-3-5-16(2)20(15)28-11-12-29-21(23)17-6-8-19(9-7-17)31(26,27)22-18-10-13-30(24,25)14-18/h3-9,18,22H,10-14H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate?
2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate has a molecular weight of 467.57 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate is sourced from PubChem (CID 42902905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).