ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate

C29H33NO4S2 — CID 25198339

IUPACethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate
SMILESCCOC(=O)CCCC/C(=C/N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C29H33NO4S2/c1-3-34-29(31)17-11-10-16-27(35-26-14-8-5-9-15-26)23-30(22-25-12-6-4-7-13-25)36(32,33)28-20-18-24(2)19-21-28/h4-9,12-15,18-21,23H,3,10-11,16-17,22H2,1-2H3/b27-23-
InChIKeyIELSOWWTBBLIQP-VYIQYICTSA-N
MW523.72 g/mol
LogP6.94
Rot. Bonds13

About ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate

ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate (PubChem CID 25198339) has the molecular formula C29H33NO4S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate
PubChem CID25198339
Molecular FormulaC29H33NO4S2
Molecular Weight523.72 g/mol
Exact Mass523.19
IUPAC Nameethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate
SMILESCCOC(=O)CCCC/C(=C/N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C29H33NO4S2/c1-3-34-29(31)17-11-10-16-27(35-26-14-8-5-9-15-26)23-30(22-25-12-6-4-7-13-25)36(32,33)28-20-18-24(2)19-21-28/h4-9,12-15,18-21,23H,3,10-11,16-17,22H2,1-2H3/b27-23-
InChIKeyIELSOWWTBBLIQP-VYIQYICTSA-N
XLogP6.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
CID 134875223
ethyl 5-oxo-5-phenylsulfanylpentanoate
CID 15064894
N-benzyl-4-methyl-N-[(E)-2-tributylstannylethenyl]benzenesulfonamide
CID 177483616
ethyl 2-[(4-methylphenyl)sulfonyl-[(E)-2-phenylethenyl]amino]-2-phenylsulfanylacetate
CID 155933107
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303965
ethyl 7-[benzyl(chloro)amino]heptanoate
CID 89017228
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
CID 177432918
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 139038475

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate?
The IUPAC name of ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate (CID 25198339) is ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate.
What is the SMILES notation for ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate?
The canonical SMILES for ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate is CCOC(=O)CCCC/C(=C/N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)Sc1ccccc1.
What is the InChIKey of ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate?
The InChIKey is IELSOWWTBBLIQP-VYIQYICTSA-N. The full InChI is InChI=1S/C29H33NO4S2/c1-3-34-29(31)17-11-10-16-27(35-26-14-8-5-9-15-26)23-30(22-25-12-6-4-7-13-25)36(32,33)28-20-18-24(2)19-21-28/h4-9,12-15,18-21,23H,3,10-11,16-17,22H2,1-2H3/b27-23-.
What are the key properties of ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate?
ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate has a molecular weight of 523.72 g/mol, XLogP of 6.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate is sourced from PubChem (CID 25198339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).