[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

C18H25N3O8S2 — CID 55730450

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)c1
InChIInChI=1S/C18H25N3O8S2/c1-20(2)30(24,25)14-6-7-16(19-9-10-22)15(11-14)18(23)28-12-13-5-8-17(29-13)31(26,27)21(3)4/h5-8,11,19,22H,9-10,12H2,1-4H3
InChIKeyLEVLQBITJLEQIV-UHFFFAOYSA-N
MW475.55 g/mol
LogP0.54
Rot. Bonds10

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (PubChem CID 55730450) has the molecular formula C18H25N3O8S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
PubChem CID55730450
Molecular FormulaC18H25N3O8S2
Molecular Weight475.55 g/mol
Exact Mass475.11
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)c1
InChIInChI=1S/C18H25N3O8S2/c1-20(2)30(24,25)14-6-7-16(19-9-10-22)15(11-14)18(23)28-12-13-5-8-17(29-13)31(26,27)21(3)4/h5-8,11,19,22H,9-10,12H2,1-4H3
InChIKeyLEVLQBITJLEQIV-UHFFFAOYSA-N
XLogP0.54
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(ethylsulfamoyl)-2-methylbenzoate
CID 55730896
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166471
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166145
[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55425029
(4-aminoquinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55453529
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55450272
4-amino-3-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 82899068
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 55733852
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55493246
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2,4-dimethoxybenzoate
CID 55730705
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
CID 55730540
[5-(dimethylsulfamoyl)furan-2-yl]methyl 2-(trifluoromethyl)benzoate
CID 55730864

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (CID 55730450) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)c1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The InChIKey is LEVLQBITJLEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O8S2/c1-20(2)30(24,25)14-6-7-16(19-9-10-22)15(11-14)18(23)28-12-13-5-8-17(29-13)31(26,27)21(3)4/h5-8,11,19,22H,9-10,12H2,1-4H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate has a molecular weight of 475.55 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 55730450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).