ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate

C19H23NO4S — CID 3967816

IUPACethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-3-24-19(21)13-18(17-11-9-15(2)10-12-17)20-25(22,23)14-16-7-5-4-6-8-16/h4-12,18,20H,3,13-14H2,1-2H3
InChIKeyOTOKFSCLVZSCLO-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.11
Rot. Bonds8

About ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate

ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate (PubChem CID 3967816) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate
PubChem CID3967816
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nameethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H23NO4S/c1-3-24-19(21)13-18(17-11-9-15(2)10-12-17)20-25(22,23)14-16-7-5-4-6-8-16/h4-12,18,20H,3,13-14H2,1-2H3
InChIKeyOTOKFSCLVZSCLO-UHFFFAOYSA-N
XLogP3.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate (CID 3967816) is ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate is CCOC(=O)CC(NS(=O)(=O)Cc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate?
The InChIKey is OTOKFSCLVZSCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-3-24-19(21)13-18(17-11-9-15(2)10-12-17)20-25(22,23)14-16-7-5-4-6-8-16/h4-12,18,20H,3,13-14H2,1-2H3.
What are the key properties of ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate?
ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate has a molecular weight of 361.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylsulfonylamino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 3967816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).