disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

C18H18N2Na2O7S2 — CID 140612062

IUPACdisodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESCC(C)NC(=O)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C18H20N2O7S2.2Na/c1-12(2)19-18(21)20-15-10-9-14(17(11-15)29(25,26)27)8-7-13-5-3-4-6-16(13)28(22,23)24;;/h3-12H,1-2H3,(H2,19,20,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b8-7+;;
InChIKeyYKORNUVXYKMEEP-MIIBGCIDSA-L
MW484.46 g/mol
LogP-3.80
Rot. Bonds6

About disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 140612062) has the molecular formula C18H18N2Na2O7S2 and a molecular weight of 484.46 g/mol. Its IUPAC name is disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
PubChem CID140612062
Molecular FormulaC18H18N2Na2O7S2
Molecular Weight484.46 g/mol
Exact Mass484.04
IUPAC Namedisodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
SMILESCC(C)NC(=O)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C18H20N2O7S2.2Na/c1-12(2)19-18(21)20-15-10-9-14(17(11-15)29(25,26)27)8-7-13-5-3-4-6-16(13)28(22,23)24;;/h3-12H,1-2H3,(H2,19,20,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b8-7+;;
InChIKeyYKORNUVXYKMEEP-MIIBGCIDSA-L
XLogP-3.80
TPSA155.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 5-3.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
CID 140612069
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 140612051
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 159105671
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
disodium;5-hydroxy-2-[2-(4-hydroxy-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 139911100
1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071488

Frequently Asked Questions

What is the IUPAC name of disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 140612062) is disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is CC(C)NC(=O)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
The InChIKey is YKORNUVXYKMEEP-MIIBGCIDSA-L. The full InChI is InChI=1S/C18H20N2O7S2.2Na/c1-12(2)19-18(21)20-15-10-9-14(17(11-15)29(25,26)27)8-7-13-5-3-4-6-16(13)28(22,23)24;;/h3-12H,1-2H3,(H2,19,20,21)(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b8-7+;;.
What are the key properties of disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?
disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 484.46 g/mol, XLogP of -3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 140612062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).