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

C13H16N2O6S — CID 134523826

IUPAC[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
SMILESCc1c([C@H](CNC(=O)O)NS(C)(=O)=O)ccc2c1COC2=O
InChIInChI=1S/C13H16N2O6S/c1-7-8(3-4-9-10(7)6-21-12(9)16)11(5-14-13(17)18)15-22(2,19)20/h3-4,11,14-15H,5-6H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyVCWBAZMPCUBTLJ-NSHDSACASA-N
MW328.35 g/mol
LogP0.52
Rot. Bonds5

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

[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid (PubChem CID 134523826) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
PubChem CID134523826
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
SMILESCc1c([C@H](CNC(=O)O)NS(C)(=O)=O)ccc2c1COC2=O
InChIInChI=1S/C13H16N2O6S/c1-7-8(3-4-9-10(7)6-21-12(9)16)11(5-14-13(17)18)15-22(2,19)20/h3-4,11,14-15H,5-6H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyVCWBAZMPCUBTLJ-NSHDSACASA-N
XLogP0.52
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(ethylsulfonylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523780
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
[(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
3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid
CID 71271849
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
N-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]azetidin-3-yl]methyl]-4-isocyanobenzenesulfonamide
CID 112500050
5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 134524087
5-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568694
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
The IUPAC name of [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid (CID 134523826) is [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
The canonical SMILES for [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid is Cc1c([C@H](CNC(=O)O)NS(C)(=O)=O)ccc2c1COC2=O.
What is the InChIKey of [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
The InChIKey is VCWBAZMPCUBTLJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-7-8(3-4-9-10(7)6-21-12(9)16)11(5-14-13(17)18)15-22(2,19)20/h3-4,11,14-15H,5-6H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?
[(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid has a molecular weight of 328.35 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methanesulfonamido)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid is sourced from PubChem (CID 134523826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).