disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate

C28H22N4Na2O8S2 — CID 78410879

IUPACdisodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=C(Nc1ccccc1)Nc1ccc(C=Cc2ccc(NC(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H24N4O8S2.2Na/c33-27(29-21-7-3-1-4-8-21)31-23-15-13-19(25(17-23)41(35,36)37)11-12-20-14-16-24(18-26(20)42(38,39)40)32-28(34)30-22-9-5-2-6-10-22;;/h1-18H,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKeyOMYYIKYIUKPRDH-UHFFFAOYSA-L
MW652.62 g/mol
LogP-1.04
Rot. Bonds8

About disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 78410879) has the molecular formula C28H22N4Na2O8S2 and a molecular weight of 652.62 g/mol. Its IUPAC name is disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID78410879
Molecular FormulaC28H22N4Na2O8S2
Molecular Weight652.62 g/mol
Exact Mass652.07
IUPAC Namedisodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESO=C(Nc1ccccc1)Nc1ccc(C=Cc2ccc(NC(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C28H24N4O8S2.2Na/c33-27(29-21-7-3-1-4-8-21)31-23-15-13-19(25(17-23)41(35,36)37)11-12-20-14-16-24(18-26(20)42(38,39)40)32-28(34)30-22-9-5-2-6-10-22;;/h1-18H,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChIKeyOMYYIKYIUKPRDH-UHFFFAOYSA-L
XLogP-1.04
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.62
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 140612062
disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
CID 140612069
disodium;5-[(2E)-2-[(2E)-2-hydroxyimino-1-phenylethylidene]hydrazinyl]-2-[(E)-2-[4-[(2E)-2-[(2E)-2-hydroxyimino-1-phenylethylidene]hydrazinyl]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 135570683
disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 159105671
disodium;5-hydroxy-2-[2-(4-hydroxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 139911100
disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate
CID 159510163
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate
CID 23386327
disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)
CID 171370511

Frequently Asked Questions

What is the IUPAC name of disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 78410879) is disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=C(Nc1ccccc1)Nc1ccc(C=Cc2ccc(NC(=O)Nc3ccccc3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is OMYYIKYIUKPRDH-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H24N4O8S2.2Na/c33-27(29-21-7-3-1-4-8-21)31-23-15-13-19(25(17-23)41(35,36)37)11-12-20-14-16-24(18-26(20)42(38,39)40)32-28(34)30-22-9-5-2-6-10-22;;/h1-18H,(H2,29,31,33)(H2,30,32,34)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2.
What are the key properties of disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 652.62 g/mol, XLogP of -1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 78410879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).