[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C15H20N2O7S2 — CID 4314034

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20N2O7S2/c1-16-26(22,23)13-5-3-4-11(8-13)15(19)24-9-14(18)17(2)12-6-7-25(20,21)10-12/h3-5,8,12,16H,6-7,9-10H2,1-2H3
InChIKeyKLPQAACNIYUKLX-UHFFFAOYSA-N
MW404.47 g/mol
LogP-0.60
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 4314034) has the molecular formula C15H20N2O7S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID4314034
Molecular FormulaC15H20N2O7S2
Molecular Weight404.47 g/mol
Exact Mass404.07
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H20N2O7S2/c1-16-26(22,23)13-5-3-4-11(8-13)15(19)24-9-14(18)17(2)12-6-7-25(20,21)10-12/h3-5,8,12,16H,6-7,9-10H2,1-2H3
InChIKeyKLPQAACNIYUKLX-UHFFFAOYSA-N
XLogP-0.60
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 4538293
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 41144633
[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 3915841
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 27201338
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16521078
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 26006717
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 5134968
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 4314034) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is KLPQAACNIYUKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S2/c1-16-26(22,23)13-5-3-4-11(8-13)15(19)24-9-14(18)17(2)12-6-7-25(20,21)10-12/h3-5,8,12,16H,6-7,9-10H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 404.47 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 4314034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).