2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide

C34H32N6O6S3 — CID 17324816

IUPAC2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)c4ccc(NC(=O)CSc5nc6ccc(OCC)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C34H32N6O6S3/c1-3-45-23-9-15-27-29(17-23)39-33(37-27)47-19-31(41)35-21-5-11-25(12-6-21)49(43,44)26-13-7-22(8-14-26)36-32(42)20-48-34-38-28-16-10-24(46-4-2)18-30(28)40-34/h5-18H,3-4,19-20H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)
InChIKeyGCHVBJWSWGZDPT-UHFFFAOYSA-N
MW716.87 g/mol
LogP6.53
Rot. Bonds14

About 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide (PubChem CID 17324816) has the molecular formula C34H32N6O6S3 and a molecular weight of 716.87 g/mol. Its IUPAC name is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
PubChem CID17324816
Molecular FormulaC34H32N6O6S3
Molecular Weight716.87 g/mol
Exact Mass716.15
IUPAC Name2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
SMILESCCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)c4ccc(NC(=O)CSc5nc6ccc(OCC)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C34H32N6O6S3/c1-3-45-23-9-15-27-29(17-23)39-33(37-27)47-19-31(41)35-21-5-11-25(12-6-21)49(43,44)26-13-7-22(8-14-26)36-32(42)20-48-34-38-28-16-10-24(46-4-2)18-30(28)40-34/h5-18H,3-4,19-20H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)
InChIKeyGCHVBJWSWGZDPT-UHFFFAOYSA-N
XLogP6.53
TPSA168.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1044749
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40555975
2-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4879092
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 17138634
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4050197
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25048506
2-N',6-N'-bis[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 17325057

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
The IUPAC name of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide (CID 17324816) is 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide is CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)c4ccc(NC(=O)CSc5nc6ccc(OCC)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
The InChIKey is GCHVBJWSWGZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O6S3/c1-3-45-23-9-15-27-29(17-23)39-33(37-27)47-19-31(41)35-21-5-11-25(12-6-21)49(43,44)26-13-7-22(8-14-26)36-32(42)20-48-34-38-28-16-10-24(46-4-2)18-30(28)40-34/h5-18H,3-4,19-20H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40).
What are the key properties of 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide has a molecular weight of 716.87 g/mol, XLogP of 6.53, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide is sourced from PubChem (CID 17324816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).