2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid

C16H14Cl2N4O8S2 — CID 123402790

IUPAC2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESNC(=O)C(Cl)c1ccc(/N=N/c2ccc(C(Cl)C(N)=O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C16H14Cl2N4O8S2/c17-13(15(19)23)9-3-1-7(5-11(9)31(25,26)27)21-22-8-2-4-10(14(18)16(20)24)12(6-8)32(28,29)30/h1-6,13-14H,(H2,19,23)(H2,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyCDKMBHUQNWTVID-QURGRASLSA-N
MW525.35 g/mol
LogP2.13
Rot. Bonds8

About 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid

2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid (PubChem CID 123402790) has the molecular formula C16H14Cl2N4O8S2 and a molecular weight of 525.35 g/mol. Its IUPAC name is 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid
PubChem CID123402790
Molecular FormulaC16H14Cl2N4O8S2
Molecular Weight525.35 g/mol
Exact Mass523.96
IUPAC Name2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESNC(=O)C(Cl)c1ccc(/N=N/c2ccc(C(Cl)C(N)=O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C16H14Cl2N4O8S2/c17-13(15(19)23)9-3-1-7(5-11(9)31(25,26)27)21-22-8-2-4-10(14(18)16(20)24)12(6-8)32(28,29)30/h1-6,13-14H,(H2,19,23)(H2,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyCDKMBHUQNWTVID-QURGRASLSA-N
XLogP2.13
TPSA219.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 52.13
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

4-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 154203032
2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 71403677
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 56940697
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate
CID 122404064
2-(5-bromo-2-fluorophenyl)-2-chloroacetamide
CID 62226242
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate
CID 165343853
5-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-[4-[(3-ethoxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 137244001
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
CID 136736042

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid (CID 123402790) is 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid is NC(=O)C(Cl)c1ccc(/N=N/c2ccc(C(Cl)C(N)=O)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The InChIKey is CDKMBHUQNWTVID-QURGRASLSA-N. The full InChI is InChI=1S/C16H14Cl2N4O8S2/c17-13(15(19)23)9-3-1-7(5-11(9)31(25,26)27)21-22-8-2-4-10(14(18)16(20)24)12(6-8)32(28,29)30/h1-6,13-14H,(H2,19,23)(H2,20,24)(H,25,26,27)(H,28,29,30)/b22-21+.
What are the key properties of 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid?
2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid has a molecular weight of 525.35 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1-chloro-2-oxoethyl)-5-[[4-(2-amino-1-chloro-2-oxoethyl)-3-sulfophenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 123402790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).