2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone

C27H28N4O3S2 — CID 17340834

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
SMILESCc1ccc(C2N(C(=O)CSc3nc4ccc(C)cc4[nH]3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-18-4-9-21(10-5-18)26-30(14-15-31(26)36(33,34)22-11-6-19(2)7-12-22)25(32)17-35-27-28-23-13-8-20(3)16-24(23)29-27/h4-13,16,26H,14-15,17H2,1-3H3,(H,28,29)
InChIKeyHDQAHZGSRAEKPN-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.81
Rot. Bonds6

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone (PubChem CID 17340834) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
PubChem CID17340834
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
SMILESCc1ccc(C2N(C(=O)CSc3nc4ccc(C)cc4[nH]3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-18-4-9-21(10-5-18)26-30(14-15-31(26)36(33,34)22-11-6-19(2)7-12-22)25(32)17-35-27-28-23-13-8-20(3)16-24(23)29-27/h4-13,16,26H,14-15,17H2,1-3H3,(H,28,29)
InChIKeyHDQAHZGSRAEKPN-UHFFFAOYSA-N
XLogP4.81
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2087301
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508425
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9198117
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775
2-chloro-1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 7355204
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
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
1-[2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-piperidin-1-ylethanone
CID 3368590
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
CID 7355252
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16506603
1-[(2S)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-2-morpholin-4-ylethanone
CID 1015201

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone (CID 17340834) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone is Cc1ccc(C2N(C(=O)CSc3nc4ccc(C)cc4[nH]3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
The InChIKey is HDQAHZGSRAEKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-18-4-9-21(10-5-18)26-30(14-15-31(26)36(33,34)22-11-6-19(2)7-12-22)25(32)17-35-27-28-23-13-8-20(3)16-24(23)29-27/h4-13,16,26H,14-15,17H2,1-3H3,(H,28,29).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone has a molecular weight of 520.68 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone is sourced from PubChem (CID 17340834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).