ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate

C23H22ClNO5S — CID 135062646

IUPACethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22ClNO5S/c1-3-30-23(27)21(25-31(28,29)19-12-8-15(2)9-13-19)20(24)22(26)18-11-10-16-6-4-5-7-17(16)14-18/h4-14,20-21,25H,3H2,1-2H3/t20-,21+/m1/s1
InChIKeyVLZGDBGSACWYAY-RTWAWAEBSA-N
MW459.95 g/mol
LogP3.85
Rot. Bonds8

About ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate

ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate (PubChem CID 135062646) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate
PubChem CID135062646
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC Nameethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22ClNO5S/c1-3-30-23(27)21(25-31(28,29)19-12-8-15(2)9-13-19)20(24)22(26)18-11-10-16-6-4-5-7-17(16)14-18/h4-14,20-21,25H,3H2,1-2H3/t20-,21+/m1/s1
InChIKeyVLZGDBGSACWYAY-RTWAWAEBSA-N
XLogP3.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
Ethyl 3-(5,12-dioxotetracen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16114937
Ethyl 3-(9,10-dioxoanthracen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115329
Ethyl 3-(6,7-dimethyl-5,8-dioxonaphthalen-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16115454
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061257
methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061567
ethyl (2R,3R)-3-chloro-4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062047
ethyl (2R,3R)-3-chloro-4-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062240
ethyl 2-(2-chloro-3-oxo-1H-inden-2-yl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 135063446
tert-butyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135064586
ethyl (2S)-2-[(2S)-2-chloro-3-oxo-1H-inden-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 135064587
Ethyl 3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 101797892

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
The IUPAC name of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate (CID 135062646) is ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
The canonical SMILES for ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate is CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
The InChIKey is VLZGDBGSACWYAY-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-3-30-23(27)21(25-31(28,29)19-12-8-15(2)9-13-19)20(24)22(26)18-11-10-16-6-4-5-7-17(16)14-18/h4-14,20-21,25H,3H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate?
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate has a molecular weight of 459.95 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-naphthalen-2-yl-4-oxobutanoate is sourced from PubChem (CID 135062646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).