7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate

C86H103BrN8O26S4 — CID 161476135

IUPAC7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate
SMILESCCOC(=O)c1c(CBr)cccc1[N+](=O)[O-].[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc(N)c2C1=O.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc(NC(=O)C3CC3)c2C1=O.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc([N+](=O)[O-])c2C1=O.[2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H28N2O6S.C20H22N2O7S.C20H24N2O5S.C12H19NO4S.C10H10BrNO4/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15;1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)21-11-14-6-5-7-15(22(24)25)19(14)20(21)23;1-4-27-18-10-13(8-9-17(18)26-2)16(12-28(3,24)25)22-11-14-6-5-7-15(21)19(14)20(22)23;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-2-16-10(13)9-7(6-11)4-3-5-8(9)12(14)15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27);5-10,16H,4,11-12H2,1-3H3;5-10,16H,4,11-12,21H2,1-3H3;5-7,10H,4,8,13H2,1-3H3;3-5H,2,6H2,1H3/t19-;2*16-;10-;/m1111./s1/i19D;2*16D;10D;
InChIKeyWDSXBMZKKYRDFO-NTGAHMPWSA-N
MW1877.00 g/mol
LogP12.15
Rot. Bonds34

About 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate

7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate (PubChem CID 161476135) has the molecular formula C86H103BrN8O26S4 and a molecular weight of 1877.00 g/mol. Its IUPAC name is 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate.

Molecular Properties

Compound Name7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate
PubChem CID161476135
Molecular FormulaC86H103BrN8O26S4
Molecular Weight1877.00 g/mol
Exact Mass1874.53
IUPAC Name7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate
SMILESCCOC(=O)c1c(CBr)cccc1[N+](=O)[O-].[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc(N)c2C1=O.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc(NC(=O)C3CC3)c2C1=O.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc([N+](=O)[O-])c2C1=O.[2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1
InChIInChI=1S/C24H28N2O6S.C20H22N2O7S.C20H24N2O5S.C12H19NO4S.C10H10BrNO4/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15;1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)21-11-14-6-5-7-15(22(24)25)19(14)20(21)23;1-4-27-18-10-13(8-9-17(18)26-2)16(12-28(3,24)25)22-11-14-6-5-7-15(21)19(14)20(22)23;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-2-16-10(13)9-7(6-11)4-3-5-8(9)12(14)15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27);5-10,16H,4,11-12H2,1-3H3;5-10,16H,4,11-12,21H2,1-3H3;5-7,10H,4,8,13H2,1-3H3;3-5H,2,6H2,1H3/t19-;2*16-;10-;/m1111./s1/i19D;2*16D;10D;
InChIKeyWDSXBMZKKYRDFO-NTGAHMPWSA-N
XLogP12.15
TPSA465.05 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001877.00
LogP ≤ 512.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate with MolForge

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Related Compounds

deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159044435
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[5-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;N-[5-deuterio-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159027135
3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
CID 69474028
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 173102543
[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate
CID 87298219
(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
N-[2-[(1S)-1-(5-ethoxy-4-methoxycyclohexa-2,4-dien-1-yl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 90334403

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate?
The IUPAC name of 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate (CID 161476135) is 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate.
What is the SMILES notation for 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate?
The canonical SMILES for 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate is CCOC(=O)c1c(CBr)cccc1[N+](=O)[O-].[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc(N)c2C1=O.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc(NC(=O)C3CC3)c2C1=O.[2H][C@@](CS(C)(=O)=O)(c1ccc(OC)c(OCC)c1)N1Cc2cccc([N+](=O)[O-])c2C1=O.[2H][C@@](N)(CS(C)(=O)=O)c1ccc(OC)c(OCC)c1.
What is the InChIKey of 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate?
The InChIKey is WDSXBMZKKYRDFO-NTGAHMPWSA-N. The full InChI is InChI=1S/C24H28N2O6S.C20H22N2O7S.C20H24N2O5S.C12H19NO4S.C10H10BrNO4/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15;1-4-29-18-10-13(8-9-17(18)28-2)16(12-30(3,26)27)21-11-14-6-5-7-15(22(24)25)19(14)20(21)23;1-4-27-18-10-13(8-9-17(18)26-2)16(12-28(3,24)25)22-11-14-6-5-7-15(21)19(14)20(22)23;1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-2-16-10(13)9-7(6-11)4-3-5-8(9)12(14)15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27);5-10,16H,4,11-12H2,1-3H3;5-10,16H,4,11-12,21H2,1-3H3;5-7,10H,4,8,13H2,1-3H3;3-5H,2,6H2,1H3/t19-;2*16-;10-;/m1111./s1/i19D;2*16D;10D;.
What are the key properties of 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate?
7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate has a molecular weight of 1877.00 g/mol, XLogP of 12.15, 34 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3H-isoindol-1-one;(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-7-nitro-3H-isoindol-1-one;N-[2-[(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;ethyl 2-(bromomethyl)-6-nitrobenzoate is sourced from PubChem (CID 161476135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).