bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate

C38H28F10N2O7S — CID 10509754

IUPACbis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCCOc3cc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)c3)cccc12
InChIInChI=1S/C38H28F10N2O7S/c1-50(2)23-11-7-10-22-21(23)9-8-12-24(22)58(53,54)49-13-5-3-4-6-14-55-20-16-18(37(51)56-35-31(45)27(41)25(39)28(42)32(35)46)15-19(17-20)38(52)57-36-33(47)29(43)26(40)30(44)34(36)48/h7-12,15-17,49H,3-6,13-14H2,1-2H3
InChIKeyBTIBSWPQYQKIIG-UHFFFAOYSA-N
MW846.70 g/mol
LogP8.65
Rot. Bonds15

About bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate

bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate (PubChem CID 10509754) has the molecular formula C38H28F10N2O7S and a molecular weight of 846.70 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate
PubChem CID10509754
Molecular FormulaC38H28F10N2O7S
Molecular Weight846.70 g/mol
Exact Mass846.15
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCCCCCOc3cc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)c3)cccc12
InChIInChI=1S/C38H28F10N2O7S/c1-50(2)23-11-7-10-22-21(23)9-8-12-24(22)58(53,54)49-13-5-3-4-6-14-55-20-16-18(37(51)56-35-31(45)27(41)25(39)28(42)32(35)46)15-19(17-20)38(52)57-36-33(47)29(43)26(40)30(44)34(36)48/h7-12,15-17,49H,3-6,13-14H2,1-2H3
InChIKeyBTIBSWPQYQKIIG-UHFFFAOYSA-N
XLogP8.65
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.70
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
4-(4-benzoylphenoxy)butyl-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl]-dimethylazanium
CID 90219515
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-(2-hydroxyethoxymethoxy)ethyl]undecanamide
CID 58954547
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
CID 170856982
[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
CID 137395408

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate (CID 10509754) is bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate is CN(C)c1cccc2c(S(=O)(=O)NCCCCCCOc3cc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)cc(C(=O)Oc4c(F)c(F)c(F)c(F)c4F)c3)cccc12.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate?
The InChIKey is BTIBSWPQYQKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F10N2O7S/c1-50(2)23-11-7-10-22-21(23)9-8-12-24(22)58(53,54)49-13-5-3-4-6-14-55-20-16-18(37(51)56-35-31(45)27(41)25(39)28(42)32(35)46)15-19(17-20)38(52)57-36-33(47)29(43)26(40)30(44)34(36)48/h7-12,15-17,49H,3-6,13-14H2,1-2H3.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate?
bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate has a molecular weight of 846.70 g/mol, XLogP of 8.65, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl) 5-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10509754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).