ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate

C14H19NO6S2 — CID 52512736

IUPACethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO6S2/c1-2-21-14(16)12-3-5-13(6-4-12)23(19,20)15-9-11-7-8-22(17,18)10-11/h3-6,11,15H,2,7-10H2,1H3/t11-/m1/s1
InChIKeyUNZNATNJTZQGPQ-LLVKDONJSA-N
MW361.44 g/mol
LogP0.58
Rot. Bonds6

About ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate

ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate (PubChem CID 52512736) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
PubChem CID52512736
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Nameethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H19NO6S2/c1-2-21-14(16)12-3-5-13(6-4-12)23(19,20)15-9-11-7-8-22(17,18)10-11/h3-6,11,15H,2,7-10H2,1H3/t11-/m1/s1
InChIKeyUNZNATNJTZQGPQ-LLVKDONJSA-N
XLogP0.58
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoate
CID 25035168
ethyl 4-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoate
CID 66005245
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 62133818
4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid
CID 110723028
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 61127648
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
3-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 74243722
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 94008867
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(ethylamino)pyrimidine-5-sulfonamide
CID 62145464
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate (CID 52512736) is ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate?
The InChIKey is UNZNATNJTZQGPQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-2-21-14(16)12-3-5-13(6-4-12)23(19,20)15-9-11-7-8-22(17,18)10-11/h3-6,11,15H,2,7-10H2,1H3/t11-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate?
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate has a molecular weight of 361.44 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 52512736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).