ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate

C19H22N2O7S — CID 56568203

IUPACethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1
InChIInChI=1S/C19H22N2O7S/c1-3-28-19(22)12-18(15-5-4-6-17(11-15)27-2)20-29(25,26)13-14-7-9-16(10-8-14)21(23)24/h4-11,18,20H,3,12-13H2,1-2H3
InChIKeyRHOXNNAYCIZZEJ-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.72
Rot. Bonds10

About ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate

ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate (PubChem CID 56568203) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
PubChem CID56568203
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Nameethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1
InChIInChI=1S/C19H22N2O7S/c1-3-28-19(22)12-18(15-5-4-6-17(11-15)27-2)20-29(25,26)13-14-7-9-16(10-8-14)21(23)24/h4-11,18,20H,3,12-13H2,1-2H3
InChIKeyRHOXNNAYCIZZEJ-UHFFFAOYSA-N
XLogP2.72
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 40857562
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 4664356
ethyl 3-[2-(methanesulfonamido)propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 47926217
ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878610
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599
N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 55598670
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
ethyl 2-(N-(3-methoxyphenyl)-4-nitroanilino)propanoate
CID 54411472
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate?
The IUPAC name of ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate (CID 56568203) is ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate?
The canonical SMILES for ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate is CCOC(=O)CC(NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate?
The InChIKey is RHOXNNAYCIZZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-3-28-19(22)12-18(15-5-4-6-17(11-15)27-2)20-29(25,26)13-14-7-9-16(10-8-14)21(23)24/h4-11,18,20H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate?
ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate has a molecular weight of 422.46 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate is sourced from PubChem (CID 56568203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).