N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide

C25H24F3N5O3S — CID 68791584

IUPACN-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
SMILESCNCCCc1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H24F3N5O3S/c1-29-13-5-6-16-11-12-20-21(14-16)31-24(30-20)32-23(34)17-7-4-8-18(15-17)33-37(35,36)22-10-3-2-9-19(22)25(26,27)28/h2-4,7-12,14-15,29,33H,5-6,13H2,1H3,(H2,30,31,32,34)
InChIKeyKLZCPHDFHMKSDN-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.79
Rot. Bonds9

About N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide

N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide (PubChem CID 68791584) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
PubChem CID68791584
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC NameN-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
SMILESCNCCCc1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H24F3N5O3S/c1-29-13-5-6-16-11-12-20-21(14-16)31-24(30-20)32-23(34)17-7-4-8-18(15-17)33-37(35,36)22-10-3-2-9-19(22)25(26,27)28/h2-4,7-12,14-15,29,33H,5-6,13H2,1H3,(H2,30,31,32,34)
InChIKeyKLZCPHDFHMKSDN-UHFFFAOYSA-N
XLogP4.79
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide?
The IUPAC name of N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide (CID 68791584) is N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide.
What is the SMILES notation for N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide?
The canonical SMILES for N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide is CNCCCc1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide?
The InChIKey is KLZCPHDFHMKSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-29-13-5-6-16-11-12-20-21(14-16)31-24(30-20)32-23(34)17-7-4-8-18(15-17)33-37(35,36)22-10-3-2-9-19(22)25(26,27)28/h2-4,7-12,14-15,29,33H,5-6,13H2,1H3,(H2,30,31,32,34).
What are the key properties of N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide?
N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide has a molecular weight of 531.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(methylamino)propyl]-1H-benzimidazol-2-yl]-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide is sourced from PubChem (CID 68791584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).