2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate

C13H12N4O6S3 — CID 143390710

IUPAC2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESN#Cc1cc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)sc1N
InChIInChI=1S/C13H12N4O6S3/c14-8-9-7-12(24-13(9)15)17-16-10-1-3-11(4-2-10)25(18,19)6-5-23-26(20,21)22/h1-4,7H,5-6,15H2,(H,20,21,22)/b17-16+
InChIKeyJVXSDUSQXKXWEU-WUKNDPDISA-N
MW416.46 g/mol
LogP2.21
Rot. Bonds7

About 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 143390710) has the molecular formula C13H12N4O6S3 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID143390710
Molecular FormulaC13H12N4O6S3
Molecular Weight416.46 g/mol
Exact Mass415.99
IUPAC Name2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESN#Cc1cc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)sc1N
InChIInChI=1S/C13H12N4O6S3/c14-8-9-7-12(24-13(9)15)17-16-10-1-3-11(4-2-10)25(18,19)6-5-23-26(20,21)22/h1-4,7H,5-6,15H2,(H,20,21,22)/b17-16+
InChIKeyJVXSDUSQXKXWEU-WUKNDPDISA-N
XLogP2.21
TPSA172.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 144507823
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028671
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
tetrasodium;tetrakis(2-[4-[[8-amino-1-hydroxy-7-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonylethyl sulfate)
CID 155657834
tetrasodium;2-(4-diazenylphenyl)sulfonylethyl hydrogen sulfate;hydride
CID 174568998
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate (CID 143390710) is 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate is N#Cc1cc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)sc1N.
What is the InChIKey of 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is JVXSDUSQXKXWEU-WUKNDPDISA-N. The full InChI is InChI=1S/C13H12N4O6S3/c14-8-9-7-12(24-13(9)15)17-16-10-1-3-11(4-2-10)25(18,19)6-5-23-26(20,21)22/h1-4,7H,5-6,15H2,(H,20,21,22)/b17-16+.
What are the key properties of 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 416.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-4-cyanothiophen-2-yl)diazenyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 143390710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).