5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C32H24Cl2N6O8S4 — CID 17324846

IUPAC5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(/C=C/c2ccc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H24Cl2N6O8S4/c33-19-5-9-23-25(11-19)39-31(37-23)49-15-29(41)35-21-7-3-17(27(13-21)51(43,44)45)1-2-18-4-8-22(14-28(18)52(46,47)48)36-30(42)16-50-32-38-24-10-6-20(34)12-26(24)40-32/h1-14H,15-16H2,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44,45)(H,46,47,48)/b2-1+
InChIKeyNBDMNTHMKJFGMB-OWOJBTEDSA-N
MW819.75 g/mol
LogP6.87
Rot. Bonds12

About 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 17324846) has the molecular formula C32H24Cl2N6O8S4 and a molecular weight of 819.75 g/mol. Its IUPAC name is 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID17324846
Molecular FormulaC32H24Cl2N6O8S4
Molecular Weight819.75 g/mol
Exact Mass817.99
IUPAC Name5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(/C=C/c2ccc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C32H24Cl2N6O8S4/c33-19-5-9-23-25(11-19)39-31(37-23)49-15-29(41)35-21-7-3-17(27(13-21)51(43,44)45)1-2-18-4-8-22(14-28(18)52(46,47)48)36-30(42)16-50-32-38-24-10-6-20(34)12-26(24)40-32/h1-14H,15-16H2,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44,45)(H,46,47,48)/b2-1+
InChIKeyNBDMNTHMKJFGMB-OWOJBTEDSA-N
XLogP6.87
TPSA224.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.75
LogP ≤ 56.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
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propan-2-yl 4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
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N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2096673
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)acetamide
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2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-pyrazin-2-yloxyphenyl)acetamide
CID 86282814
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxyphenyl]-1,3-benzoxazol-5-yl]acetamide
CID 135795927
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
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N-(4-chlorophenyl)-2-[(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 86280773
N-(5-bromo-2-pyridinyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 6498506
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 2651947
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[7-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325035
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324815

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 17324846) is 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(/C=C/c2ccc(NC(=O)CSc3nc4ccc(Cl)cc4[nH]3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is NBDMNTHMKJFGMB-OWOJBTEDSA-N. The full InChI is InChI=1S/C32H24Cl2N6O8S4/c33-19-5-9-23-25(11-19)39-31(37-23)49-15-29(41)35-21-7-3-17(27(13-21)51(43,44)45)1-2-18-4-8-22(14-28(18)52(46,47)48)36-30(42)16-50-32-38-24-10-6-20(34)12-26(24)40-32/h1-14H,15-16H2,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44,45)(H,46,47,48)/b2-1+.
What are the key properties of 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 819.75 g/mol, XLogP of 6.87, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-[(E)-2-[4-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 17324846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).