ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate

C22H22N2O7S — CID 4664356

IUPACethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(OC)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O7S/c1-3-31-22(25)14-19(15-7-6-8-16(13-15)24(26)27)23-32(28,29)21-12-11-20(30-2)17-9-4-5-10-18(17)21/h4-13,19,23H,3,14H2,1-2H3
InChIKeyVTYUFKYWXODXRE-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.73
Rot. Bonds9

About ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate

ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate (PubChem CID 4664356) has the molecular formula C22H22N2O7S and a molecular weight of 458.49 g/mol. Its IUPAC name is ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate
PubChem CID4664356
Molecular FormulaC22H22N2O7S
Molecular Weight458.49 g/mol
Exact Mass458.11
IUPAC Nameethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(OC)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N2O7S/c1-3-31-22(25)14-19(15-7-6-8-16(13-15)24(26)27)23-32(28,29)21-12-11-20(30-2)17-9-4-5-10-18(17)21/h4-13,19,23H,3,14H2,1-2H3
InChIKeyVTYUFKYWXODXRE-UHFFFAOYSA-N
XLogP3.73
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.73
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 (3R)-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40884931
ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 40857562
ethyl (3S)-3-[(4-ethoxynaphthalen-1-yl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 40844788
ethyl 3-(3-methoxyphenyl)-3-[(4-nitrophenyl)methylsulfonylamino]propanoate
CID 56568203
ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
ethyl 3-[(2,5-dichloro-4-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3952917
ethyl 3-[(4-chloro-3-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3631613
ethyl 3-(2-chlorophenyl)-3-[(4-methoxy-2,5-dimethylphenyl)sulfonylamino]propanoate
CID 4018331
ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride
CID 90485620
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706
(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate
CID 135065452
4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55408209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate (CID 4664356) is ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate is CCOC(=O)CC(NS(=O)(=O)c1ccc(OC)c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
The InChIKey is VTYUFKYWXODXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S/c1-3-31-22(25)14-19(15-7-6-8-16(13-15)24(26)27)23-32(28,29)21-12-11-20(30-2)17-9-4-5-10-18(17)21/h4-13,19,23H,3,14H2,1-2H3.
What are the key properties of ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate?
ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate has a molecular weight of 458.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxynaphthalen-1-yl)sulfonylamino]-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 4664356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).