N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide

C29H32F3N5O4S — CID 11505352

IUPACN,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide
SMILESCC(Oc1ccccc1)c1nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H32F3N5O4S/c1-21(40-24-7-5-4-6-8-24)28-33-26-14-11-23(35-15-17-36(18-16-35)42(38,39)34(2)3)19-27(26)37(28)20-22-9-12-25(13-10-22)41-29(30,31)32/h4-14,19,21H,15-18,20H2,1-3H3
InChIKeyFMLOHYBCRZOAOA-UHFFFAOYSA-N
MW603.67 g/mol
LogP5.05
Rot. Bonds9

About N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide

N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide (PubChem CID 11505352) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide
PubChem CID11505352
Molecular FormulaC29H32F3N5O4S
Molecular Weight603.67 g/mol
Exact Mass603.21
IUPAC NameN,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide
SMILESCC(Oc1ccccc1)c1nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H32F3N5O4S/c1-21(40-24-7-5-4-6-8-24)28-33-26-14-11-23(35-15-17-36(18-16-35)42(38,39)34(2)3)19-27(26)37(28)20-22-9-12-25(13-10-22)41-29(30,31)32/h4-14,19,21H,15-18,20H2,1-3H3
InChIKeyFMLOHYBCRZOAOA-UHFFFAOYSA-N
XLogP5.05
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide (CID 11505352) is N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide is CC(Oc1ccccc1)c1nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2n1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide?
The InChIKey is FMLOHYBCRZOAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-21(40-24-7-5-4-6-8-24)28-33-26-14-11-23(35-15-17-36(18-16-35)42(38,39)34(2)3)19-27(26)37(28)20-22-9-12-25(13-10-22)41-29(30,31)32/h4-14,19,21H,15-18,20H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide?
N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide has a molecular weight of 603.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(1-phenoxyethyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 11505352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).