N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C17H16F3N5O2S — CID 16809024

IUPACN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-n2nnnc2CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C17H16F3N5O2S/c1-11-6-7-14(8-12(11)2)25-16(22-23-24-25)10-21-28(26,27)15-5-3-4-13(9-15)17(18,19)20/h3-9,21H,10H2,1-2H3
InChIKeyHKDSLYASUFGHGE-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.78
Rot. Bonds5

About N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 16809024) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID16809024
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-n2nnnc2CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C17H16F3N5O2S/c1-11-6-7-14(8-12(11)2)25-16(22-23-24-25)10-21-28(26,27)15-5-3-4-13(9-15)17(18,19)20/h3-9,21H,10H2,1-2H3
InChIKeyHKDSLYASUFGHGE-UHFFFAOYSA-N
XLogP2.78
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 16809024) is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(-n2nnnc2CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HKDSLYASUFGHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-11-6-7-14(8-12(11)2)25-16(22-23-24-25)10-21-28(26,27)15-5-3-4-13(9-15)17(18,19)20/h3-9,21H,10H2,1-2H3.
What are the key properties of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 411.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 16809024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).