N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide

C18H19F3N4O2S2 — CID 35590520

IUPACN,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(CSc3ccc(C(F)(F)F)cn3)[nH]c2c1
InChIInChI=1S/C18H19F3N4O2S2/c1-3-25(4-2)29(26,27)13-6-7-14-15(9-13)24-16(23-14)11-28-17-8-5-12(10-22-17)18(19,20)21/h5-10H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyDFZVCEXQEDUVNV-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.30
Rot. Bonds7

About N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide

N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide (PubChem CID 35590520) has the molecular formula C18H19F3N4O2S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide
PubChem CID35590520
Molecular FormulaC18H19F3N4O2S2
Molecular Weight444.50 g/mol
Exact Mass444.09
IUPAC NameN,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(CSc3ccc(C(F)(F)F)cn3)[nH]c2c1
InChIInChI=1S/C18H19F3N4O2S2/c1-3-25(4-2)29(26,27)13-6-7-14-15(9-13)24-16(23-14)11-28-17-8-5-12(10-22-17)18(19,20)21/h5-10H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyDFZVCEXQEDUVNV-UHFFFAOYSA-N
XLogP4.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide (CID 35590520) is N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nc(CSc3ccc(C(F)(F)F)cn3)[nH]c2c1.
What is the InChIKey of N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is DFZVCEXQEDUVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S2/c1-3-25(4-2)29(26,27)13-6-7-14-15(9-13)24-16(23-14)11-28-17-8-5-12(10-22-17)18(19,20)21/h5-10H,3-4,11H2,1-2H3,(H,23,24).
What are the key properties of N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide?
N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 444.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 35590520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).