5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid

C18H16N2O8S4 — CID 118797866

IUPAC5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid
SMILESO=C(CS)Nc1ccc(C#Cc2ccc(NC(=O)CS)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H16N2O8S4/c21-17(9-29)19-13-5-3-11(15(7-13)31(23,24)25)1-2-12-4-6-14(20-18(22)10-30)8-16(12)32(26,27)28/h3-8,29-30H,9-10H2,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28)
InChIKeyJJKLQPGJBGOQAZ-UHFFFAOYSA-N
MW516.60 g/mol
LogP1.32
Rot. Bonds6

About 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid

5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid (PubChem CID 118797866) has the molecular formula C18H16N2O8S4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid
PubChem CID118797866
Molecular FormulaC18H16N2O8S4
Molecular Weight516.60 g/mol
Exact Mass515.98
IUPAC Name5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid
SMILESO=C(CS)Nc1ccc(C#Cc2ccc(NC(=O)CS)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H16N2O8S4/c21-17(9-29)19-13-5-3-11(15(7-13)31(23,24)25)1-2-12-4-6-14(20-18(22)10-30)8-16(12)32(26,27)28/h3-8,29-30H,9-10H2,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28)
InChIKeyJJKLQPGJBGOQAZ-UHFFFAOYSA-N
XLogP1.32
TPSA166.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(3-bromopropanoylamino)benzenesulfonic acid
CID 20688338
N-(3-anilinophenyl)-2-sulfanylacetamide
CID 164884048
potassium 3-[(2-sulfanylacetyl)amino]benzenesulfonate
CID 88792050
N-(3-acetamidophenyl)-2-sulfanylacetamide
CID 60650093
2-sulfanyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 115166897
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
2-bromo-N-[6-[(2-bromoacetyl)amino]naphthalen-2-yl]acetamide
CID 146415877
2-amino-5-[[3-(benzenesulfonyl)-3-bromopropanoyl]amino]benzenesulfonic acid
CID 88742251
N-(3,5-dimethoxyphenyl)-2-sulfanylacetamide
CID 2971820
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168523064

Frequently Asked Questions

What is the IUPAC name of 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid?
The IUPAC name of 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid (CID 118797866) is 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid?
The canonical SMILES for 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid is O=C(CS)Nc1ccc(C#Cc2ccc(NC(=O)CS)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid?
The InChIKey is JJKLQPGJBGOQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8S4/c21-17(9-29)19-13-5-3-11(15(7-13)31(23,24)25)1-2-12-4-6-14(20-18(22)10-30)8-16(12)32(26,27)28/h3-8,29-30H,9-10H2,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid?
5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid has a molecular weight of 516.60 g/mol, XLogP of 1.32, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid is sourced from PubChem (CID 118797866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).