ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid

C37H36N4O11P2S2 — CID 18421072

IUPACethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid
SMILESCCOP(=O)(O)c1cccc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6cccc(P(=O)(O)OCC)c6)cc5c4)cc3c2)c1
InChIInChI=1S/C37H36N4O11P2S2/c1-3-51-53(43,44)33-9-5-7-31(23-33)40-55(47,48)35-17-13-25-11-15-29(19-27(25)21-35)38-37(42)39-30-16-12-26-14-18-36(22-28(26)20-30)56(49,50)41-32-8-6-10-34(24-32)54(45,46)52-4-2/h5-24,40-41H,3-4H2,1-2H3,(H,43,44)(H,45,46)(H2,38,39,42)
InChIKeyDCYCBEQBCSABLC-UHFFFAOYSA-N
MW838.79 g/mol
LogP6.93
Rot. Bonds14

About ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid

ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid (PubChem CID 18421072) has the molecular formula C37H36N4O11P2S2 and a molecular weight of 838.79 g/mol. Its IUPAC name is ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid
PubChem CID18421072
Molecular FormulaC37H36N4O11P2S2
Molecular Weight838.79 g/mol
Exact Mass838.13
IUPAC Nameethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid
SMILESCCOP(=O)(O)c1cccc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6cccc(P(=O)(O)OCC)c6)cc5c4)cc3c2)c1
InChIInChI=1S/C37H36N4O11P2S2/c1-3-51-53(43,44)33-9-5-7-31(23-33)40-55(47,48)35-17-13-25-11-15-29(19-27(25)21-35)38-37(42)39-30-16-12-26-14-18-36(22-28(26)20-30)56(49,50)41-32-8-6-10-34(24-32)54(45,46)52-4-2/h5-24,40-41H,3-4H2,1-2H3,(H,43,44)(H,45,46)(H2,38,39,42)
InChIKeyDCYCBEQBCSABLC-UHFFFAOYSA-N
XLogP6.93
TPSA226.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.79
LogP ≤ 56.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid with MolForge

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Related Compounds

trisodium;3-[[7-[[7-[(3-sulfonatophenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzenesulfonate;hydroxide
CID 11491420
1-[3-[(3,4-diethoxyphenyl)sulfonylamino]phenyl]-3-methylurea
CID 36512808
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273
CID 87937963
CID 87937963
3-[(4-methylphenyl)sulfonylamino]-N-naphthalen-2-ylbenzamide
CID 9412821
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656
1-[3-[(4-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622040
1-[3-[(3-bromophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 24622073
3-(benzenesulfonamido)-N-naphthalen-2-ylbenzamide
CID 41448840
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
CID 90890500
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080

Frequently Asked Questions

What is the IUPAC name of ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid?
The IUPAC name of ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid (CID 18421072) is ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid.
What is the SMILES notation for ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid?
The canonical SMILES for ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid is CCOP(=O)(O)c1cccc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6cccc(P(=O)(O)OCC)c6)cc5c4)cc3c2)c1.
What is the InChIKey of ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid?
The InChIKey is DCYCBEQBCSABLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O11P2S2/c1-3-51-53(43,44)33-9-5-7-31(23-33)40-55(47,48)35-17-13-25-11-15-29(19-27(25)21-35)38-37(42)39-30-16-12-26-14-18-36(22-28(26)20-30)56(49,50)41-32-8-6-10-34(24-32)54(45,46)52-4-2/h5-24,40-41H,3-4H2,1-2H3,(H,43,44)(H,45,46)(H2,38,39,42).
What are the key properties of ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid?
ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid has a molecular weight of 838.79 g/mol, XLogP of 6.93, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[3-[[7-[[7-[[3-[ethoxy(hydroxy)phosphoryl]phenyl]sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]phenyl]phosphinic acid is sourced from PubChem (CID 18421072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).