N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide

C22H26F3N3O2S2 — CID 46097942

IUPACN,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(C(F)(F)F)cc1)n2C(C)C
InChIInChI=1S/C22H26F3N3O2S2/c1-5-27(6-2)32(29,30)18-11-12-20-19(13-18)26-21(28(20)15(3)4)31-14-16-7-9-17(10-8-16)22(23,24)25/h7-13,15H,5-6,14H2,1-4H3
InChIKeyORTRVQGTDMLDFA-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.96
Rot. Bonds8

About N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide

N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 46097942) has the molecular formula C22H26F3N3O2S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID46097942
Molecular FormulaC22H26F3N3O2S2
Molecular Weight485.60 g/mol
Exact Mass485.14
IUPAC NameN,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(C(F)(F)F)cc1)n2C(C)C
InChIInChI=1S/C22H26F3N3O2S2/c1-5-27(6-2)32(29,30)18-11-12-20-19(13-18)26-21(28(20)15(3)4)31-14-16-7-9-17(10-8-16)22(23,24)25/h7-13,15H,5-6,14H2,1-4H3
InChIKeyORTRVQGTDMLDFA-UHFFFAOYSA-N
XLogP5.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide (CID 46097942) is N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(C(F)(F)F)cc1)n2C(C)C.
What is the InChIKey of N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is ORTRVQGTDMLDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2S2/c1-5-27(6-2)32(29,30)18-11-12-20-19(13-18)26-21(28(20)15(3)4)31-14-16-7-9-17(10-8-16)22(23,24)25/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 485.60 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 46097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).