disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate

C20H21N3Na2O8S2 — CID 162017161

IUPACdisodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCC(=O)Nc1ccc(C=Cc2ccc(NC(=O)NC(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C20H23N3O8S2.2Na/c1-12(2)21-20(25)23-17-9-7-15(19(11-17)33(29,30)31)5-4-14-6-8-16(22-13(3)24)10-18(14)32(26,27)28;;/h4-12H,1-3H3,(H,22,24)(H2,21,23,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyYUGKIHAVXHUEHE-UHFFFAOYSA-L
MW541.52 g/mol
LogP-3.84
Rot. Bonds7

About disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 162017161) has the molecular formula C20H21N3Na2O8S2 and a molecular weight of 541.52 g/mol. Its IUPAC name is disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID162017161
Molecular FormulaC20H21N3Na2O8S2
Molecular Weight541.52 g/mol
Exact Mass541.06
IUPAC Namedisodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCC(=O)Nc1ccc(C=Cc2ccc(NC(=O)NC(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C20H23N3O8S2.2Na/c1-12(2)21-20(25)23-17-9-7-15(19(11-17)33(29,30)31)5-4-14-6-8-16(22-13(3)24)10-18(14)32(26,27)28;;/h4-12H,1-3H3,(H,22,24)(H2,21,23,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2
InChIKeyYUGKIHAVXHUEHE-UHFFFAOYSA-L
XLogP-3.84
TPSA184.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 5-3.84
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;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 140612062
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
disodium;2-[(E)-2-[4-(ethylcarbamoylamino)-2-sulfonatophenyl]ethenyl]-5-(2-methylpropanoylamino)benzenesulfonate
CID 140612069
disodium;2-[2-(4-acetamido-2-sulfonatophenyl)ethenyl]-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 159105671
disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)
CID 171370511
disodium;5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(propan-2-ylsulfonylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 140612051
N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide
CID 155258457
5-[(4-aminobenzoyl)amino]-2-[2-[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 5163953
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
4-acetamido-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38166611

Frequently Asked Questions

What is the IUPAC name of disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 162017161) is disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate is CC(=O)Nc1ccc(C=Cc2ccc(NC(=O)NC(C)C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is YUGKIHAVXHUEHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H23N3O8S2.2Na/c1-12(2)21-20(25)23-17-9-7-15(19(11-17)33(29,30)31)5-4-14-6-8-16(22-13(3)24)10-18(14)32(26,27)28;;/h4-12H,1-3H3,(H,22,24)(H2,21,23,25)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2.
What are the key properties of disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 541.52 g/mol, XLogP of -3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 162017161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).