5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C20H23N3O8S2 — CID 71487411

IUPAC5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)NC(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C20H23N3O8S2/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)/b5-4+
InChIKeyBSDKCNPTMXTNOO-SNAWJCMRSA-N
MW497.55 g/mol
LogP2.84
Rot. Bonds7

About 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 71487411) has the molecular formula C20H23N3O8S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID71487411
Molecular FormulaC20H23N3O8S2
Molecular Weight497.55 g/mol
Exact Mass497.09
IUPAC Name5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)NC(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C20H23N3O8S2/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)/b5-4+
InChIKeyBSDKCNPTMXTNOO-SNAWJCMRSA-N
XLogP2.84
TPSA178.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.84
H-Bond Donors ≤ 55
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-acetamido-2-[2-[4-(propan-2-ylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 162017161
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
disodium;5-(propan-2-ylcarbamoylamino)-2-[(E)-2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 140612062
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
2-[(E)-2-[2-methyl-4-(propan-2-ylamino)phenyl]ethenyl]-5-(propan-2-ylamino)benzenesulfonic acid
CID 157478977
5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6449851
N-[3-aminosulfanyl-4-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfamoylphenyl]ethenyl]phenyl]acetamide
CID 155258457
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
disodium bis(5-acetamido-2-[2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonate)
CID 171370511
sodium 5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-(2-methylpropanoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487009

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 71487411) is 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(=O)Nc1ccc(/C=C/c2ccc(NC(=O)NC(C)C)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is BSDKCNPTMXTNOO-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H23N3O8S2/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)/b5-4+.
What are the key properties of 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 497.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 71487411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).