2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid

C16H14Cl2N4O8S2 — CID 71403677

IUPAC2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESO=C(CCl)Nc1ccc(/N=N/c2ccc(NC(=O)CCl)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyXGDZZBFDOAZUPI-QURGRASLSA-N
MW525.35 g/mol
LogP2.95
Rot. Bonds8

About 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid

2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid (PubChem CID 71403677) has the molecular formula C16H14Cl2N4O8S2 and a molecular weight of 525.35 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
PubChem CID71403677
Molecular FormulaC16H14Cl2N4O8S2
Molecular Weight525.35 g/mol
Exact Mass523.96
IUPAC Name2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESO=C(CCl)Nc1ccc(/N=N/c2ccc(NC(=O)CCl)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyXGDZZBFDOAZUPI-QURGRASLSA-N
XLogP2.95
TPSA191.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 56940697
2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid
CID 58864733
2-acetamido-5-[(2-hydroxy-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 135764710
2-chloro-N-[4-[[4-[(2-chloroacetyl)amino]phenyl]diazenyl]phenyl]acetamide
CID 86022306
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 153235539
2-chloro-N-(2-hydroxy-3-sulfamoylphenyl)acetamide
CID 15029588
2,5-bis(3-bromopropanoylamino)benzenesulfonic acid
CID 20688338
2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 143586589
2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 123402790
4-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 154203032
2-chloro-N-[4-fluoro-2-(hydroxymethyl)phenyl]acetamide
CID 169107279

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid (CID 71403677) is 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid is O=C(CCl)Nc1ccc(/N=N/c2ccc(NC(=O)CCl)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The InChIKey is XGDZZBFDOAZUPI-QURGRASLSA-N. The full InChI is InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+.
What are the key properties of 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid has a molecular weight of 525.35 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 71403677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).