N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide

C16H15F3N4O3S — CID 67380172

IUPACN-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide
SMILESCc1c(OCC(F)(F)F)ccnc1CNS(=O)(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H15F3N4O3S/c1-10-13(20-7-6-14(10)26-9-16(17,18)19)8-21-27(24,25)15-22-11-4-2-3-5-12(11)23-15/h2-7,21H,8-9H2,1H3,(H,22,23)
InChIKeyXPEYHHVZUFVURA-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.69
Rot. Bonds6

About N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide

N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide (PubChem CID 67380172) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide
PubChem CID67380172
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC NameN-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide
SMILESCc1c(OCC(F)(F)F)ccnc1CNS(=O)(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H15F3N4O3S/c1-10-13(20-7-6-14(10)26-9-16(17,18)19)8-21-27(24,25)15-22-11-4-2-3-5-12(11)23-15/h2-7,21H,8-9H2,1H3,(H,22,23)
InChIKeyXPEYHHVZUFVURA-UHFFFAOYSA-N
XLogP2.69
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Omeprazole
CID 4594
Rabeprazole
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Esomeprazole
CID 9568614
Dexlansoprazole
CID 9578005
Lansoprazole
CID 3883
Rabeprazole Sodium
CID 14720269
Lansoprazole sulfide
CID 1094080
Omeprazole sulfone
CID 145900
(r)-Omeprazole
CID 9579578
Rabeprazole-thioether
CID 9949996
Lansoprazole Sulfone
CID 10385385
(+)-Rabeprazole
CID 9906855

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide (CID 67380172) is N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide is Cc1c(OCC(F)(F)F)ccnc1CNS(=O)(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide?
The InChIKey is XPEYHHVZUFVURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-10-13(20-7-6-14(10)26-9-16(17,18)19)8-21-27(24,25)15-22-11-4-2-3-5-12(11)23-15/h2-7,21H,8-9H2,1H3,(H,22,23).
What are the key properties of N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide?
N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide has a molecular weight of 400.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 67380172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).