1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

C22H18F3N3O4S2 — CID 18541203

IUPAC1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F3N3O4S2/c1-15-18(26-12-11-20(15)32-14-22(23,24)25)13-33(29)21-27-17-9-5-6-10-19(17)28(21)34(30,31)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyBBDQNAYAWPGPOS-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.23
Rot. Bonds7

About 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (PubChem CID 18541203) has the molecular formula C22H18F3N3O4S2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
PubChem CID18541203
Molecular FormulaC22H18F3N3O4S2
Molecular Weight509.53 g/mol
Exact Mass509.07
IUPAC Name1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F3N3O4S2/c1-15-18(26-12-11-20(15)32-14-22(23,24)25)13-33(29)21-27-17-9-5-6-10-19(17)28(21)34(30,31)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyBBDQNAYAWPGPOS-UHFFFAOYSA-N
XLogP4.23
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (CID 18541203) is 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The InChIKey is BBDQNAYAWPGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S2/c1-15-18(26-12-11-20(15)32-14-22(23,24)25)13-33(29)21-27-17-9-5-6-10-19(17)28(21)34(30,31)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole has a molecular weight of 509.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is sourced from PubChem (CID 18541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).