methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate

C13H17NO6S2 — CID 26526849

IUPACmethyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO6S2/c1-14(11-7-8-21(16,17)9-11)22(18,19)12-5-3-10(4-6-12)13(15)20-2/h3-6,11H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyGUEBMSOAFPKOTP-NSHDSACASA-N
MW347.41 g/mol
LogP0.28
Rot. Bonds4

About methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate

methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate (PubChem CID 26526849) has the molecular formula C13H17NO6S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
PubChem CID26526849
Molecular FormulaC13H17NO6S2
Molecular Weight347.41 g/mol
Exact Mass347.05
IUPAC Namemethyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO6S2/c1-14(11-7-8-21(16,17)9-11)22(18,19)12-5-3-10(4-6-12)13(15)20-2/h3-6,11H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyGUEBMSOAFPKOTP-NSHDSACASA-N
XLogP0.28
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate with MolForge

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Related Compounds

4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
methyl 4-[methyl(piperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 119965724
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
methyl 4-[(1,1-dioxothiolan-3-yl)-(3-morpholin-4-ylpropyl)sulfamoyl]benzoate
CID 55434726
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 110757494
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
4-[cyclohexyl(methyl)sulfamoyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 55565647
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate (CID 26526849) is methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate?
The InChIKey is GUEBMSOAFPKOTP-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO6S2/c1-14(11-7-8-21(16,17)9-11)22(18,19)12-5-3-10(4-6-12)13(15)20-2/h3-6,11H,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate?
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate has a molecular weight of 347.41 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate is sourced from PubChem (CID 26526849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).