sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C28H25N4NaO8S2 — CID 174159816

IUPACsodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(C=Cc2ccc(NC(=O)Nc3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C28H24N4O8S2.Na.H/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;+1;-1
InChIKeyMCGAMDHHUCQQAM-UHFFFAOYSA-N
MW632.65 g/mol
LogP2.75
Rot. Bonds8

About sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 174159816) has the molecular formula C28H25N4NaO8S2 and a molecular weight of 632.65 g/mol. Its IUPAC name is sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID174159816
Molecular FormulaC28H25N4NaO8S2
Molecular Weight632.65 g/mol
Exact Mass632.10
IUPAC Namesodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(Nc1ccccc1)Nc1ccc(C=Cc2ccc(NC(=O)Nc3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C28H24N4O8S2.Na.H/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;+1;-1
InChIKeyMCGAMDHHUCQQAM-UHFFFAOYSA-N
XLogP2.75
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611301
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
2-(methylcarbamoyl)-5-(phenylcarbamoylamino)benzenesulfonic acid
CID 173100746
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
sodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173450709
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
5-(carbamothioylamino)-2-[2-(4-phenylphenyl)ethenyl]benzenesulfonic acid
CID 169358858
4-benzamido-2-[4-(phenylcarbamoylamino)phenyl]benzenesulfonic acid
CID 170308775

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 174159816) is sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=C(Nc1ccccc1)Nc1ccc(C=Cc2ccc(NC(=O)Nc3ccccc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is MCGAMDHHUCQQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O8S2.Na.H/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;+1;-1.
What are the key properties of sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 632.65 g/mol, XLogP of 2.75, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 174159816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).