[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid

C14H18N2O6S — CID 134523780

IUPAC[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
SMILESCCS(=O)(=O)N[C@@H](CNC(=O)O)c1ccc2c(c1C)COC2=O
InChIInChI=1S/C14H18N2O6S/c1-3-23(20,21)16-12(6-15-14(18)19)9-4-5-10-11(8(9)2)7-22-13(10)17/h4-5,12,15-16H,3,6-7H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyGBLWELRSOZZAPA-LBPRGKRZSA-N
MW342.37 g/mol
LogP0.91
Rot. Bonds6

About [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid

[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid (PubChem CID 134523780) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
PubChem CID134523780
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
SMILESCCS(=O)(=O)N[C@@H](CNC(=O)O)c1ccc2c(c1C)COC2=O
InChIInChI=1S/C14H18N2O6S/c1-3-23(20,21)16-12(6-15-14(18)19)9-4-5-10-11(8(9)2)7-22-13(10)17/h4-5,12,15-16H,3,6-7H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyGBLWELRSOZZAPA-LBPRGKRZSA-N
XLogP0.91
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523826
N-[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]acetamide
CID 134523993
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
[(1R)-2-amino-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl] N-methylcarbamate
CID 175547780
1H-pyrazol-4-ylmethyl N-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamate
CID 134523730
5-[(1R)-2-[4-[2-(4-cyclopropyl-1-oxo-3H-2-benzofuran-5-yl)-2-hydroxyethyl]piperazin-1-yl]-1-(hydroxyamino)ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 118580014
3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid
CID 71271849
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
5-[1-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134261037
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134524087

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
The IUPAC name of [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid (CID 134523780) is [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
The canonical SMILES for [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid is CCS(=O)(=O)N[C@@H](CNC(=O)O)c1ccc2c(c1C)COC2=O.
What is the InChIKey of [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
The InChIKey is GBLWELRSOZZAPA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-3-23(20,21)16-12(6-15-14(18)19)9-4-5-10-11(8(9)2)7-22-13(10)17/h4-5,12,15-16H,3,6-7H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid has a molecular weight of 342.37 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid is sourced from PubChem (CID 134523780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).