ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C22H25NO4S — CID 85399196

IUPACethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(CC1=CCCc2ccccc21)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(24)21(23-28(25,26)19-13-11-16(2)12-14-19)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-5,7,9-14,21,23H,3,6,8,15H2,1-2H3
InChIKeyFAYGOIJBPRFCMG-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.62
Rot. Bonds7

About ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 85399196) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID85399196
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(CC1=CCCc2ccccc21)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-3-27-22(24)21(23-28(25,26)19-13-11-16(2)12-14-19)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-5,7,9-14,21,23H,3,6,8,15H2,1-2H3
InChIKeyFAYGOIJBPRFCMG-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 85399196) is ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is CCOC(=O)C(CC1=CCCc2ccccc21)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is FAYGOIJBPRFCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-27-22(24)21(23-28(25,26)19-13-11-16(2)12-14-19)15-18-9-6-8-17-7-4-5-10-20(17)18/h4-5,7,9-14,21,23H,3,6,8,15H2,1-2H3.
What are the key properties of ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 399.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydronaphthalen-1-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 85399196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).