disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate

C21H23N3Na2O8S2 — CID 140612069

IUPACdisodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
SMILESCCNC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C21H25N3O8S2.2Na/c1-4-22-21(26)24-17-10-8-15(19(12-17)34(30,31)32)6-5-14-7-9-16(23-20(25)13(2)3)11-18(14)33(27,28)29;;/h5-13H,4H2,1-3H3,(H,23,25)(H2,22,24,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b6-5+;;
InChIKeyQOMTYHPMAPTOKY-TXOOBNKBSA-L
MW555.54 g/mol
LogP-3.59
Rot. Bonds8

About disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate

disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate (PubChem CID 140612069) has the molecular formula C21H23N3Na2O8S2 and a molecular weight of 555.54 g/mol. Its IUPAC name is disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
PubChem CID140612069
Molecular FormulaC21H23N3Na2O8S2
Molecular Weight555.54 g/mol
Exact Mass555.07
IUPAC Namedisodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
SMILESCCNC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C21H25N3O8S2.2Na/c1-4-22-21(26)24-17-10-8-15(19(12-17)34(30,31)32)6-5-14-7-9-16(23-20(25)13(2)3)11-18(14)33(27,28)29;;/h5-13H,4H2,1-3H3,(H,23,25)(H2,22,24,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b6-5+;;
InChIKeyQOMTYHPMAPTOKY-TXOOBNKBSA-L
XLogP-3.59
TPSA184.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 5-3.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate with MolForge

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Related Compounds

disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 140612062
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487009
disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 140612051
sodium;5-(ethylcarbamoylamino)-2-[2-[4-(ethylcarbamoylamino)-2-sulfophenyl]ethyl]benzenesulfonic acid;hydride
CID 173494908
disodium;2-[2-[4-(cyclopropylsulfonylamino)-2-sulfonatophenyl]ethenyl]-5-[(2-methoxyacetyl)amino]benzenesulfonate
CID 159510163
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 4647135
disodium;5-hydroxy-2-[2-(4-hydroxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 139911100

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate?
The IUPAC name of disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate (CID 140612069) is disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate.
What is the SMILES notation for disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate?
The canonical SMILES for disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate is CCNC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate?
The InChIKey is QOMTYHPMAPTOKY-TXOOBNKBSA-L. The full InChI is InChI=1S/C21H25N3O8S2.2Na/c1-4-22-21(26)24-17-10-8-15(19(12-17)34(30,31)32)6-5-14-7-9-16(23-20(25)13(2)3)11-18(14)33(27,28)29;;/h5-13H,4H2,1-3H3,(H,23,25)(H2,22,24,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b6-5+;;.
What are the key properties of disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate?
disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate has a molecular weight of 555.54 g/mol, XLogP of -3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate is sourced from PubChem (CID 140612069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).