N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane

C22H28N2O8S2 — CID 167693415

IUPACN-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
SMILESCC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.S
InChIInChI=1S/C12H19NO4S.C10H7NO4.H2S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;/h5-7,10H,4,8,13H2,1-3H3;2-4H,1H3,(H,11,12);1H2/t10-;;/m1../s1
InChIKeyXHDMEFOAEAONFE-YQFADDPSSA-N
MW512.61 g/mol
LogP2.21
Rot. Bonds7

About N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane

N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane (PubChem CID 167693415) has the molecular formula C22H28N2O8S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane.

Molecular Properties

Compound NameN-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
PubChem CID167693415
Molecular FormulaC22H28N2O8S2
Molecular Weight512.61 g/mol
Exact Mass512.13
IUPAC NameN-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
SMILESCC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.S
InChIInChI=1S/C12H19NO4S.C10H7NO4.H2S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;/h5-7,10H,4,8,13H2,1-3H3;2-4H,1H3,(H,11,12);1H2/t10-;;/m1../s1
InChIKeyXHDMEFOAEAONFE-YQFADDPSSA-N
XLogP2.21
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonylpropylsulfonyl]-1-(3-ethoxy-4-methoxyphenyl)ethanamine;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
CID 161229853
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;deuteriomethane;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;methane
CID 159388969
bis(3-aminophthalic acid);bis(N-(1,3-dioxo-2-benzofuran-4-yl)acetamide);(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-nitrophthalic acid
CID 158881545
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
N-[1,3-dioxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindol-4-yl]acetamide
CID 90049010
(2S)-2-acetamido-4-methylpentanoic acid;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 66648136
N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide
CID 175007704
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
acetic acid;deuterio(fluoro)methane;3,4-dihydroxybenzaldehyde;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;ethanamine;3-hydroxy-4-(trideuteriomethoxy)benzaldehyde;methane;(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethanamine;N-[2-[(1S)-1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;3-(1,1,2,2,2-pentadeuterioethoxy)-4-(trideuteriomethoxy)benzaldehyde;sulfane
CID 159172071
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1,2-benzothiazol-4-yl]acetamide
CID 146333384

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane?
The IUPAC name of N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane (CID 167693415) is N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane.
What is the SMILES notation for N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane?
The canonical SMILES for N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane is CC(=O)Nc1cccc2c1C(=O)OC2=O.CCOc1cc([C@H](N)CS(C)(=O)=O)ccc1OC.S.
What is the InChIKey of N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane?
The InChIKey is XHDMEFOAEAONFE-YQFADDPSSA-N. The full InChI is InChI=1S/C12H19NO4S.C10H7NO4.H2S/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13;/h5-7,10H,4,8,13H2,1-3H3;2-4H,1H3,(H,11,12);1H2/t10-;;/m1../s1.
What are the key properties of N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane?
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane has a molecular weight of 512.61 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane is sourced from PubChem (CID 167693415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).