methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate

C27H30N2O5S — CID 102149339

IUPACmethyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@@H](/C=C/c1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C27H30N2O5S/c1-20-9-16-24(17-10-20)35(31,32)28-19-25(27(30)34-3)26(18-11-21-7-5-4-6-8-21)29-22-12-14-23(33-2)15-13-22/h4-18,25-26,28-29H,19H2,1-3H3/b18-11+/t25-,26+/m0/s1
InChIKeyDOMIDRQXVVRJLH-UNQBSXFESA-N
MW494.61 g/mol
LogP4.27
Rot. Bonds11

About methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate

methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate (PubChem CID 102149339) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate
PubChem CID102149339
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Namemethyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@@H](/C=C/c1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C27H30N2O5S/c1-20-9-16-24(17-10-20)35(31,32)28-19-25(27(30)34-3)26(18-11-21-7-5-4-6-8-21)29-22-12-14-23(33-2)15-13-22/h4-18,25-26,28-29H,19H2,1-3H3/b18-11+/t25-,26+/m0/s1
InChIKeyDOMIDRQXVVRJLH-UNQBSXFESA-N
XLogP4.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-ynoate
CID 102149335
N-[(E)-5-(4-methoxyphenyl)-2-propan-2-ylpent-4-enyl]-4-methylbenzenesulfonamide
CID 121254637
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-(2,2-diphenylethyl)-4-methoxybenzenesulfonamide
CID 25041291
N-[2-(4-methoxyphenyl)-2-phenylsulfanylethyl]-4-methylbenzenesulfonamide
CID 101386257
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
N-[(2S)-2-[(4-methoxyphenyl)methylideneamino]propyl]-4-methylbenzenesulfonamide
CID 41065973
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032651
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate (CID 102149339) is methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate is COC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)[C@@H](/C=C/c1ccccc1)Nc1ccc(OC)cc1.
What is the InChIKey of methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate?
The InChIKey is DOMIDRQXVVRJLH-UNQBSXFESA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-20-9-16-24(17-10-20)35(31,32)28-19-25(27(30)34-3)26(18-11-21-7-5-4-6-8-21)29-22-12-14-23(33-2)15-13-22/h4-18,25-26,28-29H,19H2,1-3H3/b18-11+/t25-,26+/m0/s1.
What are the key properties of methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate?
methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate has a molecular weight of 494.61 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-(4-methoxyanilino)-2-[[(4-methylphenyl)sulfonylamino]methyl]-5-phenylpent-4-enoate is sourced from PubChem (CID 102149339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).