3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C15H19F3N6O2S — CID 118257183

IUPAC3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C15H19F3N6O2S/c16-15(17,18)11-6-5-10(9-3-1-8(7-19)2-4-9)12(13(11)27(20,25)26)14-21-23-24-22-14/h5-6,8-9H,1-4,7,19H2,(H2,20,25,26)(H,21,22,23,24)
InChIKeyYAIGCFSZVAWJPU-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.77
Rot. Bonds4

About 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257183) has the molecular formula C15H19F3N6O2S and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257183
Molecular FormulaC15H19F3N6O2S
Molecular Weight404.42 g/mol
Exact Mass404.12
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C15H19F3N6O2S/c16-15(17,18)11-6-5-10(9-3-1-8(7-19)2-4-9)12(13(11)27(20,25)26)14-21-23-24-22-14/h5-6,8-9H,1-4,7,19H2,(H2,20,25,26)(H,21,22,23,24)
InChIKeyYAIGCFSZVAWJPU-UHFFFAOYSA-N
XLogP1.77
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257183) is 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YAIGCFSZVAWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6O2S/c16-15(17,18)11-6-5-10(9-3-1-8(7-19)2-4-9)12(13(11)27(20,25)26)14-21-23-24-22-14/h5-6,8-9H,1-4,7,19H2,(H2,20,25,26)(H,21,22,23,24).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 404.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).