2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole

C18H17F2N3OS — CID 135296628

IUPAC2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole
SMILESO=S(c1ccc(F)c(F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H17F2N3OS/c19-14-6-5-13(11-15(14)20)25(24)23-9-7-12(8-10-23)18-21-16-3-1-2-4-17(16)22-18/h1-6,11-12H,7-10H2,(H,21,22)
InChIKeyJDASIUDTLSQUAX-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.74
Rot. Bonds3

About 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole

2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole (PubChem CID 135296628) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole
PubChem CID135296628
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole
SMILESO=S(c1ccc(F)c(F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H17F2N3OS/c19-14-6-5-13(11-15(14)20)25(24)23-9-7-12(8-10-23)18-21-16-3-1-2-4-17(16)22-18/h1-6,11-12H,7-10H2,(H,21,22)
InChIKeyJDASIUDTLSQUAX-UHFFFAOYSA-N
XLogP3.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-phenylphenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole
CID 91129152
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18575330
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 71898934
2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
CID 24731793
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-fluoro-2-pyridinyl)methanone
CID 138034009
2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-1H-benzimidazole
CID 18148631
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-piperazin-1-ylmethanone
CID 142409937
4-(1H-benzimidazol-2-yl)-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 23605637
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-(2-fluorophenyl)phenyl]methanone
CID 46851512
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-amine
CID 82167745

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole (CID 135296628) is 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole is O=S(c1ccc(F)c(F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole?
The InChIKey is JDASIUDTLSQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c19-14-6-5-13(11-15(14)20)25(24)23-9-7-12(8-10-23)18-21-16-3-1-2-4-17(16)22-18/h1-6,11-12H,7-10H2,(H,21,22).
What are the key properties of 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole?
2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole has a molecular weight of 361.42 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-difluorophenyl)sulfinylpiperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 135296628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).