methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate

C19H28N2O7S2 — CID 55516389

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(CCCN2CCOCC2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H28N2O7S2/c1-27-19(22)16-4-2-5-18(14-16)30(25,26)21(17-6-13-29(23,24)15-17)8-3-7-20-9-11-28-12-10-20/h2,4-5,14,17H,3,6-13,15H2,1H3
InChIKeyOKSUMBPSFDUWBJ-UHFFFAOYSA-N
MW460.57 g/mol
LogP0.37
Rot. Bonds8

About methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate

methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate (PubChem CID 55516389) has the molecular formula C19H28N2O7S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
PubChem CID55516389
Molecular FormulaC19H28N2O7S2
Molecular Weight460.57 g/mol
Exact Mass460.13
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N(CCCN2CCOCC2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H28N2O7S2/c1-27-19(22)16-4-2-5-18(14-16)30(25,26)21(17-6-13-29(23,24)15-17)8-3-7-20-9-11-28-12-10-20/h2,4-5,14,17H,3,6-13,15H2,1H3
InChIKeyOKSUMBPSFDUWBJ-UHFFFAOYSA-N
XLogP0.37
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
CID 55434726
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375077
N-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55598179
N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 129375071
N-(1,1-dioxothiolan-3-yl)-2,3,4,5,6-pentamethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55383917
methyl 4-[2-morpholin-4-ylethyl(oxan-4-yl)sulfamoyl]benzoate
CID 90607533
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55689495
N-(1,1-dioxothiolan-3-yl)-4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 55537846
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)-2-nitrobenzenesulfonamide
CID 55384160
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)pyrazole-4-sulfonamide
CID 146094195
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
N-(1,1-dioxothiolan-3-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 23968630

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate (CID 55516389) is methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(CCCN2CCOCC2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate?
The InChIKey is OKSUMBPSFDUWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7S2/c1-27-19(22)16-4-2-5-18(14-16)30(25,26)21(17-6-13-29(23,24)15-17)8-3-7-20-9-11-28-12-10-20/h2,4-5,14,17H,3,6-13,15H2,1H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate?
methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate has a molecular weight of 460.57 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 55516389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).