ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate

C20H23NO4S2 — CID 11101555

IUPACethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
SMILESC=C(C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)Sc1ccccc1
InChIInChI=1S/C20H23NO4S2/c1-4-25-20(22)19(14-16(3)26-17-8-6-5-7-9-17)21-27(23,24)18-12-10-15(2)11-13-18/h5-13,19,21H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyDAAYWCIOGRGMRJ-IBGZPJMESA-N
MW405.54 g/mol
LogP3.90
Rot. Bonds9

About ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate

ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate (PubChem CID 11101555) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
PubChem CID11101555
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Nameethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
SMILESC=C(C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)Sc1ccccc1
InChIInChI=1S/C20H23NO4S2/c1-4-25-20(22)19(14-16(3)26-17-8-6-5-7-9-17)21-27(23,24)18-12-10-15(2)11-13-18/h5-13,19,21H,3-4,14H2,1-2H3/t19-/m0/s1
InChIKeyDAAYWCIOGRGMRJ-IBGZPJMESA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
The IUPAC name of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate (CID 11101555) is ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate is C=C(C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)Sc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
The InChIKey is DAAYWCIOGRGMRJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-4-25-20(22)19(14-16(3)26-17-8-6-5-7-9-17)21-27(23,24)18-12-10-15(2)11-13-18/h5-13,19,21H,3-4,14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate has a molecular weight of 405.54 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 11101555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).