1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole

C21H22F3N3O5S2 — CID 3387002

IUPAC1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3c(C(F)(F)F)nc4cc(S(C)(=O)=O)ccc43)CC2)cc1
InChIInChI=1S/C21H22F3N3O5S2/c1-32-15-3-5-16(6-4-15)34(30,31)26-11-9-14(10-12-26)27-19-8-7-17(33(2,28)29)13-18(19)25-20(27)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyNBYCUBIKRLMTSA-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.49
Rot. Bonds5

About 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole

1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole (PubChem CID 3387002) has the molecular formula C21H22F3N3O5S2 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole
PubChem CID3387002
Molecular FormulaC21H22F3N3O5S2
Molecular Weight517.55 g/mol
Exact Mass517.10
IUPAC Name1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3c(C(F)(F)F)nc4cc(S(C)(=O)=O)ccc43)CC2)cc1
InChIInChI=1S/C21H22F3N3O5S2/c1-32-15-3-5-16(6-4-15)34(30,31)26-11-9-14(10-12-26)27-19-8-7-17(33(2,28)29)13-18(19)25-20(27)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyNBYCUBIKRLMTSA-UHFFFAOYSA-N
XLogP3.49
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole (CID 3387002) is 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole is COc1ccc(S(=O)(=O)N2CCC(n3c(C(F)(F)F)nc4cc(S(C)(=O)=O)ccc43)CC2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole?
The InChIKey is NBYCUBIKRLMTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S2/c1-32-15-3-5-16(6-4-15)34(30,31)26-11-9-14(10-12-26)27-19-8-7-17(33(2,28)29)13-18(19)25-20(27)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole?
1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole has a molecular weight of 517.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 3387002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).