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

C16H16N4O8S4 — CID 56940697

IUPAC2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESO=C(CS)Nc1ccc(/N=N/c2ccc(NC(=O)CS)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C16H16N4O8S4/c21-15(7-29)17-11-3-1-9(5-13(11)31(23,24)25)19-20-10-2-4-12(18-16(22)8-30)14(6-10)32(26,27)28/h1-6,29-30H,7-8H2,(H,17,21)(H,18,22)(H,23,24,25)(H,26,27,28)/b20-19+
InChIKeyVSTJBQDHDCDXPD-FMQUCBEESA-N
MW520.59 g/mol
LogP2.33
Rot. Bonds8

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

2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid (PubChem CID 56940697) has the molecular formula C16H16N4O8S4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
PubChem CID56940697
Molecular FormulaC16H16N4O8S4
Molecular Weight520.59 g/mol
Exact Mass519.99
IUPAC Name2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
SMILESO=C(CS)Nc1ccc(/N=N/c2ccc(NC(=O)CS)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C16H16N4O8S4/c21-15(7-29)17-11-3-1-9(5-13(11)31(23,24)25)19-20-10-2-4-12(18-16(22)8-30)14(6-10)32(26,27)28/h1-6,29-30H,7-8H2,(H,17,21)(H,18,22)(H,23,24,25)(H,26,27,28)/b20-19+
InChIKeyVSTJBQDHDCDXPD-FMQUCBEESA-N
XLogP2.33
TPSA191.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 71403677
4-[[3-[(2-sulfanylacetyl)amino]naphthalen-2-yl]diazenyl]benzenesulfonic acid
CID 100960674
2-[[(4-acetamido-3-sulfophenyl)diazenyl]-methylamino]acetic acid
CID 58864733
2-acetamido-5-[(2-hydroxy-5-methylphenyl)diazenyl]benzenesulfonic acid
CID 135764710
2-[[(E)-3-phenylprop-2-enoyl]amino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 153235539
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
4-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 154203032
2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799
N-[2,5-dimethyl-4-[(2-sulfanylacetyl)amino]phenyl]-2-sulfanylacetamide
CID 22182791
2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547412
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid (CID 56940697) is 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid is O=C(CS)Nc1ccc(/N=N/c2ccc(NC(=O)CS)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
The InChIKey is VSTJBQDHDCDXPD-FMQUCBEESA-N. The full InChI is InChI=1S/C16H16N4O8S4/c21-15(7-29)17-11-3-1-9(5-13(11)31(23,24)25)19-20-10-2-4-12(18-16(22)8-30)14(6-10)32(26,27)28/h1-6,29-30H,7-8H2,(H,17,21)(H,18,22)(H,23,24,25)(H,26,27,28)/b20-19+.
What are the key properties of 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid?
2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid has a molecular weight of 520.59 g/mol, XLogP of 2.33, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 56940697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).