N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide

C21H22F3N7O2S — CID 39964979

IUPACN,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H22F3N7O2S/c1-4-10-30-18-9-8-16(34(32,33)29(2)3)12-17(18)25-19(30)13-31-27-20(26-28-31)14-6-5-7-15(11-14)21(22,23)24/h5-9,11-12H,4,10,13H2,1-3H3
InChIKeyJDFLSISTNXHNDI-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.42
Rot. Bonds7

About N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide

N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide (PubChem CID 39964979) has the molecular formula C21H22F3N7O2S and a molecular weight of 493.52 g/mol. Its IUPAC name is N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide
PubChem CID39964979
Molecular FormulaC21H22F3N7O2S
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC NameN,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide
SMILESCCCn1c(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H22F3N7O2S/c1-4-10-30-18-9-8-16(34(32,33)29(2)3)12-17(18)25-19(30)13-31-27-20(26-28-31)14-6-5-7-15(11-14)21(22,23)24/h5-9,11-12H,4,10,13H2,1-3H3
InChIKeyJDFLSISTNXHNDI-UHFFFAOYSA-N
XLogP3.42
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide (CID 39964979) is N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide is CCCn1c(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide?
The InChIKey is JDFLSISTNXHNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2S/c1-4-10-30-18-9-8-16(34(32,33)29(2)3)12-17(18)25-19(30)13-31-27-20(26-28-31)14-6-5-7-15(11-14)21(22,23)24/h5-9,11-12H,4,10,13H2,1-3H3.
What are the key properties of N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide?
N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide has a molecular weight of 493.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-propyl-2-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 39964979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).