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

C32H28N6O4S3 — CID 17324815

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)c4ccc(NC(=O)CSc5nc6ccc(C)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C32H28N6O4S3/c1-19-3-13-25-27(15-19)37-31(35-25)43-17-29(39)33-21-5-9-23(10-6-21)45(41,42)24-11-7-22(8-12-24)34-30(40)18-44-32-36-26-14-4-20(2)16-28(26)38-32/h3-16H,17-18H2,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)
InChIKeyBFFZZWSRPZMYLD-UHFFFAOYSA-N
MW656.82 g/mol
LogP6.35
Rot. Bonds10

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

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide (PubChem CID 17324815) has the molecular formula C32H28N6O4S3 and a molecular weight of 656.82 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
PubChem CID17324815
Molecular FormulaC32H28N6O4S3
Molecular Weight656.82 g/mol
Exact Mass656.13
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
SMILESCc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)c4ccc(NC(=O)CSc5nc6ccc(C)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C32H28N6O4S3/c1-19-3-13-25-27(15-19)37-31(35-25)43-17-29(39)33-21-5-9-23(10-6-21)45(41,42)24-11-7-22(8-12-24)34-30(40)18-44-32-36-26-14-4-20(2)16-28(26)38-32/h3-16H,17-18H2,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)
InChIKeyBFFZZWSRPZMYLD-UHFFFAOYSA-N
XLogP6.35
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324816
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 17138634
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 6460760
2-[methyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(4-methylphenyl)acetamide
CID 2522726
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 163326111
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2522055
N-(2-methoxyphenyl)-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2522571
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[6-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4-phenylquinazolin-2-yl]phenyl]acetamide
CID 17325163

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
The IUPAC name of 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) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide is Cc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)c4ccc(NC(=O)CSc5nc6ccc(C)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
The InChIKey is BFFZZWSRPZMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O4S3/c1-19-3-13-25-27(15-19)37-31(35-25)43-17-29(39)33-21-5-9-23(10-6-21)45(41,42)24-11-7-22(8-12-24)34-30(40)18-44-32-36-26-14-4-20(2)16-28(26)38-32/h3-16H,17-18H2,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide has a molecular weight of 656.82 g/mol, XLogP of 6.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide is sourced from PubChem (CID 17324815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).