ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate

C23H26N2O4S — CID 153349908

IUPACethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc(NOSN(C)c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C23H26N2O4S/c1-4-28-23(26)16-10-17-9-15-22(21-8-6-5-7-20(17)21)24-29-30-25(2)18-11-13-19(27-3)14-12-18/h5-9,11-15,24H,4,10,16H2,1-3H3
InChIKeyJEEBKPBTIYCCBC-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.39
Rot. Bonds10

About ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate

ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate (PubChem CID 153349908) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate
PubChem CID153349908
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc(NOSN(C)c2ccc(OC)cc2)c2ccccc12
InChIInChI=1S/C23H26N2O4S/c1-4-28-23(26)16-10-17-9-15-22(21-8-6-5-7-20(17)21)24-29-30-25(2)18-11-13-19(27-3)14-12-18/h5-9,11-15,24H,4,10,16H2,1-3H3
InChIKeyJEEBKPBTIYCCBC-UHFFFAOYSA-N
XLogP5.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate
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ethyl 3-(3-methoxy-2-methylphenyl)propanoate
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ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
ethyl 3-[4-hydroxy-2-[(2-methoxyphenyl)methoxy]phenyl]propanoate
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ethyl 3-[2-(methoxymethoxy)phenyl]propanoate
CID 102097984
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
ethyl 2-[2-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 11974612
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 71469361
[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2375807
ethyl 3-[2-[2-(2-methoxyphenyl)pyrimidin-4-yl]phenyl]propanoate
CID 174895462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate (CID 153349908) is ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate is CCOC(=O)CCc1ccc(NOSN(C)c2ccc(OC)cc2)c2ccccc12.
What is the InChIKey of ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate?
The InChIKey is JEEBKPBTIYCCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-28-23(26)16-10-17-9-15-22(21-8-6-5-7-20(17)21)24-29-30-25(2)18-11-13-19(27-3)14-12-18/h5-9,11-15,24H,4,10,16H2,1-3H3.
What are the key properties of ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate?
ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate has a molecular weight of 426.54 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(4-methoxy-N-methylanilino)sulfanyloxyamino]naphthalen-1-yl]propanoate is sourced from PubChem (CID 153349908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).