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

C20H23NO4S2 — CID 85399254

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
SMILESC=C(CC(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
InChIKeyDAAYWCIOGRGMRJ-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.90
Rot. Bonds9

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

ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate (PubChem CID 85399254) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
PubChem CID85399254
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate
SMILESC=C(CC(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
InChIKeyDAAYWCIOGRGMRJ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate (CID 85399254) is ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate is C=C(CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC)Sc1ccccc1.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
The InChIKey is DAAYWCIOGRGMRJ-UHFFFAOYSA-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.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate?
ethyl 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 2-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 85399254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).