1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide

C18H19F3N4O3S — CID 38846414

IUPAC1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(Cn2cc(C(F)(F)F)ccc2=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H19F3N4O3S/c1-2-3-8-25-15-6-5-13(29(22,27)28)9-14(15)23-16(25)11-24-10-12(18(19,20)21)4-7-17(24)26/h4-7,9-10H,2-3,8,11H2,1H3,(H2,22,27,28)
InChIKeyPTWDKMCFVKVQPR-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.71
Rot. Bonds6

About 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide

1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide (PubChem CID 38846414) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide
PubChem CID38846414
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(Cn2cc(C(F)(F)F)ccc2=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H19F3N4O3S/c1-2-3-8-25-15-6-5-13(29(22,27)28)9-14(15)23-16(25)11-24-10-12(18(19,20)21)4-7-17(24)26/h4-7,9-10H,2-3,8,11H2,1H3,(H2,22,27,28)
InChIKeyPTWDKMCFVKVQPR-UHFFFAOYSA-N
XLogP2.71
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 38846412
1-butyl-2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 39777111
2-[(2-bromophenoxy)methyl]-1-butylbenzimidazole-5-sulfonamide
CID 38895198
1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 38846521
1-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 7494246
1-butyl-2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]benzimidazole-5-sulfonamide
CID 40660240
2-[(4-benzylpiperazin-1-yl)methyl]-1-butyl-5-(trifluoromethyl)benzimidazole
CID 134084220
1-butyl-5-(trifluoromethyl)benzimidazol-2-amine
CID 115501979
2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide
CID 24584849
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 40709893
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 3-(4-fluorophenyl)propanoate
CID 18225646
1-butyl-2-[(2-cyanophenoxy)methyl]benzimidazole-5-sulfonamide
CID 4780765

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide (CID 38846414) is 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide is CCCCn1c(Cn2cc(C(F)(F)F)ccc2=O)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide?
The InChIKey is PTWDKMCFVKVQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-2-3-8-25-15-6-5-13(29(22,27)28)9-14(15)23-16(25)11-24-10-12(18(19,20)21)4-7-17(24)26/h4-7,9-10H,2-3,8,11H2,1H3,(H2,22,27,28).
What are the key properties of 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide?
1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide has a molecular weight of 428.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 38846414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).