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

C16H21F3N6O2S — CID 118257304

IUPAC3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H21F3N6O2S/c17-16(18,19)12-6-5-11(10-3-1-9(2-4-10)7-8-20)13(14(12)28(21,26)27)15-22-24-25-23-15/h5-6,9-10H,1-4,7-8,20H2,(H2,21,26,27)(H,22,23,24,25)
InChIKeyUOTMZIASIZHFJH-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.16
Rot. Bonds5

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

3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257304) has the molecular formula C16H21F3N6O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257304
Molecular FormulaC16H21F3N6O2S
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H21F3N6O2S/c17-16(18,19)12-6-5-11(10-3-1-9(2-4-10)7-8-20)13(14(12)28(21,26)27)15-22-24-25-23-15/h5-6,9-10H,1-4,7-8,20H2,(H2,21,26,27)(H,22,23,24,25)
InChIKeyUOTMZIASIZHFJH-UHFFFAOYSA-N
XLogP2.16
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257304) is 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCCC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UOTMZIASIZHFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O2S/c17-16(18,19)12-6-5-11(10-3-1-9(2-4-10)7-8-20)13(14(12)28(21,26)27)15-22-24-25-23-15/h5-6,9-10H,1-4,7-8,20H2,(H2,21,26,27)(H,22,23,24,25).
What are the key properties of 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).