methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate

C33H28Cl2N2O9S — CID 66719471

IUPACmethyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=COC=C(C2=CC=CC[C@@H]2c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H28Cl2N2O9S/c1-43-33(38)31(36-47(41,42)26-13-9-23(10-14-26)37(39)40)17-25-19-44-20-32(46-25)28-5-3-2-4-27(28)22-7-11-24(12-8-22)45-18-21-6-15-29(34)30(35)16-21/h2-3,5-16,19-20,27,31,36H,4,17-18H2,1H3/t27-,31+/m1/s1
InChIKeyBTLGPSVJPLMJEF-JOMNFKBKSA-N
MW699.56 g/mol
LogP7.09
Rot. Bonds12

About methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate

methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 66719471) has the molecular formula C33H28Cl2N2O9S and a molecular weight of 699.56 g/mol. Its IUPAC name is methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID66719471
Molecular FormulaC33H28Cl2N2O9S
Molecular Weight699.56 g/mol
Exact Mass698.09
IUPAC Namemethyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](CC1=COC=C(C2=CC=CC[C@@H]2c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H28Cl2N2O9S/c1-43-33(38)31(36-47(41,42)26-13-9-23(10-14-26)37(39)40)17-25-19-44-20-32(46-25)28-5-3-2-4-27(28)22-7-11-24(12-8-22)45-18-21-6-15-29(34)30(35)16-21/h2-3,5-16,19-20,27,31,36H,4,17-18H2,1H3/t27-,31+/m1/s1
InChIKeyBTLGPSVJPLMJEF-JOMNFKBKSA-N
XLogP7.09
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.56
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate (CID 66719471) is methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate is COC(=O)[C@H](CC1=COC=C(C2=CC=CC[C@@H]2c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is BTLGPSVJPLMJEF-JOMNFKBKSA-N. The full InChI is InChI=1S/C33H28Cl2N2O9S/c1-43-33(38)31(36-47(41,42)26-13-9-23(10-14-26)37(39)40)17-25-19-44-20-32(46-25)28-5-3-2-4-27(28)22-7-11-24(12-8-22)45-18-21-6-15-29(34)30(35)16-21/h2-3,5-16,19-20,27,31,36H,4,17-18H2,1H3/t27-,31+/m1/s1.
What are the key properties of methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate?
methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 699.56 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[6-[(6R)-6-[4-[(3,4-dichlorophenyl)methoxy]phenyl]cyclohexa-1,3-dien-1-yl]-1,4-dioxin-2-yl]-2-[(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 66719471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).