methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate

C29H31NO6S — CID 57048924

IUPACmethyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(C(CC2=CC=CCC2)C2=COC=CO2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H31NO6S/c1-34-29(31)16-15-24-11-8-12-25(19-24)21-30(37(32,33)26-13-6-3-7-14-26)27(28-22-35-17-18-36-28)20-23-9-4-2-5-10-23/h2-4,6-9,11-14,17-19,22,27H,5,10,15-16,20-21H2,1H3
InChIKeyPXDQFGSGIAOMBM-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.38
Rot. Bonds11

About methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate

methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate (PubChem CID 57048924) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate
PubChem CID57048924
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Namemethyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CN(C(CC2=CC=CCC2)C2=COC=CO2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C29H31NO6S/c1-34-29(31)16-15-24-11-8-12-25(19-24)21-30(37(32,33)26-13-6-3-7-14-26)27(28-22-35-17-18-36-28)20-23-9-4-2-5-10-23/h2-4,6-9,11-14,17-19,22,27H,5,10,15-16,20-21H2,1H3
InChIKeyPXDQFGSGIAOMBM-UHFFFAOYSA-N
XLogP5.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate
CID 69292939
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-4-(5-methoxy-1H-indol-3-yl)butan-1-amine
CID 57265628
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
CID 71905541
3-[benzyl-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]amino]-N-propan-2-ylbenzamide
CID 68618762
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
3-[[(4-chlorophenyl)sulfonyl-[(1S)-1-phenylpropyl]amino]methyl]benzoic acid
CID 67117598
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate (CID 57048924) is methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate is COC(=O)CCc1cccc(CN(C(CC2=CC=CCC2)C2=COC=CO2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate?
The InChIKey is PXDQFGSGIAOMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-34-29(31)16-15-24-11-8-12-25(19-24)21-30(37(32,33)26-13-6-3-7-14-26)27(28-22-35-17-18-36-28)20-23-9-4-2-5-10-23/h2-4,6-9,11-14,17-19,22,27H,5,10,15-16,20-21H2,1H3.
What are the key properties of methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate?
methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate has a molecular weight of 521.64 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[benzenesulfonyl-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 57048924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).