methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate

C19H17N3O8S — CID 23238804

IUPACmethyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate
SMILESCOC(=O)CN(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17N3O8S/c1-12-3-6-14(7-4-12)31(28,29)20(10-17(23)30-2)11-21-18(24)15-8-5-13(22(26)27)9-16(15)19(21)25/h3-9H,10-11H2,1-2H3
InChIKeyVHWVXDYUOQKHQY-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.32
Rot. Bonds7

About methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate

methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate (PubChem CID 23238804) has the molecular formula C19H17N3O8S and a molecular weight of 447.43 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate
PubChem CID23238804
Molecular FormulaC19H17N3O8S
Molecular Weight447.43 g/mol
Exact Mass447.07
IUPAC Namemethyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate
SMILESCOC(=O)CN(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17N3O8S/c1-12-3-6-14(7-4-12)31(28,29)20(10-17(23)30-2)11-21-18(24)15-8-5-13(22(26)27)9-16(15)19(21)25/h3-9H,10-11H2,1-2H3
InChIKeyVHWVXDYUOQKHQY-UHFFFAOYSA-N
XLogP1.32
TPSA144.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-nitroisoindole-1,3-dione
CID 9279989
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796935
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 6-[3-(1,3-dioxoisoindol-2-yl)propyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 594753
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
(5-nitro-1,3-dioxoisoindol-2-yl)oxy 4-methylbenzenesulfinate
CID 18737688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate (CID 23238804) is methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate is COC(=O)CN(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate?
The InChIKey is VHWVXDYUOQKHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O8S/c1-12-3-6-14(7-4-12)31(28,29)20(10-17(23)30-2)11-21-18(24)15-8-5-13(22(26)27)9-16(15)19(21)25/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate?
methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate has a molecular weight of 447.43 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate is sourced from PubChem (CID 23238804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).