1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one

C26H32N2O6S2 — CID 164988496

IUPAC1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCCS(=O)(=O)c1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C26H32N2O6S2/c1-5-36(33,34)21-8-6-7-20(16-21)28-22-10-9-19(15-23(22)27(18(2)3)25(28)30)24(29)17-26(4)11-13-35(31,32)14-12-26/h6-10,15-16,18H,5,11-14,17H2,1-4H3
InChIKeyKJNKSWFFBPUTKK-UHFFFAOYSA-N
MW532.68 g/mol
LogP3.95
Rot. Bonds7

About 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one

1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 164988496) has the molecular formula C26H32N2O6S2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID164988496
Molecular FormulaC26H32N2O6S2
Molecular Weight532.68 g/mol
Exact Mass532.17
IUPAC Name1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one
SMILESCCS(=O)(=O)c1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CCS(=O)(=O)CC4)ccc32)c1
InChIInChI=1S/C26H32N2O6S2/c1-5-36(33,34)21-8-6-7-20(16-21)28-22-10-9-19(15-23(22)27(18(2)3)25(28)30)24(29)17-26(4)11-13-35(31,32)14-12-26/h6-10,15-16,18H,5,11-14,17H2,1-4H3
InChIKeyKJNKSWFFBPUTKK-UHFFFAOYSA-N
XLogP3.95
TPSA112.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one (CID 164988496) is 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one is CCS(=O)(=O)c1cccc(-n2c(=O)n(C(C)C)c3cc(C(=O)CC4(C)CCS(=O)(=O)CC4)ccc32)c1.
What is the InChIKey of 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is KJNKSWFFBPUTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6S2/c1-5-36(33,34)21-8-6-7-20(16-21)28-22-10-9-19(15-23(22)27(18(2)3)25(28)30)24(29)17-26(4)11-13-35(31,32)14-12-26/h6-10,15-16,18H,5,11-14,17H2,1-4H3.
What are the key properties of 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one?
1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 532.68 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylphenyl)-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 164988496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).