2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide

C29H25N3O5S2 — CID 3698242

IUPAC2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C29H25N3O5S2/c1-20-8-15-25(16-9-20)39(34,35)32-27-18-24(36-2)14-17-26(27)31-29(32)38-19-28(33)30-21-10-12-23(13-11-21)37-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3,(H,30,33)
InChIKeyCQOFRYGUWMOKBS-UHFFFAOYSA-N
MW559.67 g/mol
LogP6.11
Rot. Bonds9

About 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide

2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide (PubChem CID 3698242) has the molecular formula C29H25N3O5S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide
PubChem CID3698242
Molecular FormulaC29H25N3O5S2
Molecular Weight559.67 g/mol
Exact Mass559.12
IUPAC Name2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n(S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C29H25N3O5S2/c1-20-8-15-25(16-9-20)39(34,35)32-27-18-24(36-2)14-17-26(27)31-29(32)38-19-28(33)30-21-10-12-23(13-11-21)37-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3,(H,30,33)
InChIKeyCQOFRYGUWMOKBS-UHFFFAOYSA-N
XLogP6.11
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-N-(4-methoxy-2-methylphenyl)acetamide
CID 39929865
2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 3460987
N-(5-chloro-2-methoxyphenyl)-2-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanylacetamide
CID 4302126
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 23407112
N-(3,5-dimethoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347508
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 17138634
2-[1-(3,5-dimethylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 134817030
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3371121
2-[[4-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006467
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide (CID 3698242) is 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide is COc1ccc2nc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n(S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide?
The InChIKey is CQOFRYGUWMOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S2/c1-20-8-15-25(16-9-20)39(34,35)32-27-18-24(36-2)14-17-26(27)31-29(32)38-19-28(33)30-21-10-12-23(13-11-21)37-22-6-4-3-5-7-22/h3-18H,19H2,1-2H3,(H,30,33).
What are the key properties of 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide?
2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide has a molecular weight of 559.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methoxy-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]sulfanyl-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 3698242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).