(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid

C18H19NO4S — CID 101455223

IUPAC(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-14-7-11-17(12-8-14)24(22,23)19-16(13-18(20)21)10-9-15-5-3-2-4-6-15/h2-12,16,19H,13H2,1H3,(H,20,21)/b10-9+/t16-/m1/s1
InChIKeyLMZLEEGEWFSXLS-ZNFPLGDCSA-N
MW345.42 g/mol
LogP2.83
Rot. Bonds7

About (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid

(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid (PubChem CID 101455223) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
PubChem CID101455223
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)CC(=O)O)cc1
InChIInChI=1S/C18H19NO4S/c1-14-7-11-17(12-8-14)24(22,23)19-16(13-18(20)21)10-9-15-5-3-2-4-6-15/h2-12,16,19H,13H2,1H3,(H,20,21)/b10-9+/t16-/m1/s1
InChIKeyLMZLEEGEWFSXLS-ZNFPLGDCSA-N
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
CID 101455227
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
CID 139051166
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524
N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide
CID 11664388
N-[2-[(E)-1-hydroxy-3-phenylprop-2-enyl]phenyl]-4-methylbenzenesulfonamide
CID 102344906
(3S)-3-[[2-(4-methylphenyl)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 15888284
N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 135033918
N-[(E)-5-(4-chlorophenyl)-3-oxo-1-phenylpent-4-enyl]-4-methylbenzenesulfonamide
CID 101494243
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
N-[(2R)-1-hydroxy-4-oxo-4-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 102527600

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid?
The IUPAC name of (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid (CID 101455223) is (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid is Cc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)CC(=O)O)cc1.
What is the InChIKey of (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid?
The InChIKey is LMZLEEGEWFSXLS-ZNFPLGDCSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-14-7-11-17(12-8-14)24(22,23)19-16(13-18(20)21)10-9-15-5-3-2-4-6-15/h2-12,16,19H,13H2,1H3,(H,20,21)/b10-9+/t16-/m1/s1.
What are the key properties of (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid?
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 101455223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).