methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate

C19H22N2O7S — CID 18678869

IUPACmethyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(CCc1ccc(OC)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O7S/c1-27-17-8-6-15(7-9-17)10-12-20(13-11-19(22)28-2)29(25,26)18-5-3-4-16(14-18)21(23)24/h3-9,14H,10-13H2,1-2H3
InChIKeyBAQPSFMVJQQZMG-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.40
Rot. Bonds10

About methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate

methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate (PubChem CID 18678869) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
PubChem CID18678869
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Namemethyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(CCc1ccc(OC)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O7S/c1-27-17-8-6-15(7-9-17)10-12-20(13-11-19(22)28-2)29(25,26)18-5-3-4-16(14-18)21(23)24/h3-9,14H,10-13H2,1-2H3
InChIKeyBAQPSFMVJQQZMG-UHFFFAOYSA-N
XLogP2.40
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
methyl 3-[(4-aminophenyl)sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanoate
CID 18678924
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
N-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]propanamide
CID 10525561
N'-[3-(4-methoxyphenyl)propanoyl]-3-nitrobenzohydrazide
CID 26533874
N-hydroxy-3-[(4-nitrophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanamide
CID 10526332
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 104626174
methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 126479524

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate (CID 18678869) is methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate is COC(=O)CCN(CCc1ccc(OC)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is BAQPSFMVJQQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-27-17-8-6-15(7-9-17)10-12-20(13-11-19(22)28-2)29(25,26)18-5-3-4-16(14-18)21(23)24/h3-9,14H,10-13H2,1-2H3.
What are the key properties of methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate?
methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 422.46 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18678869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).