3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C16H21F3N6O2S — CID 118266430

IUPAC3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1CCC(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H21F3N6O2S/c17-16(18,19)12-8-5-10(4-1-9-2-6-11(20)7-3-9)13(14(12)28(21,26)27)15-22-24-25-23-15/h5,8-9,11H,1-4,6-7,20H2,(H2,21,26,27)(H,22,23,24,25)
InChIKeyBZWWYPMLUROOEX-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.98
Rot. Bonds5

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

3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266430) has the molecular formula C16H21F3N6O2S and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266430
Molecular FormulaC16H21F3N6O2S
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1CCC(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H21F3N6O2S/c17-16(18,19)12-8-5-10(4-1-9-2-6-11(20)7-3-9)13(14(12)28(21,26)27)15-22-24-25-23-15/h5,8-9,11H,1-4,6-7,20H2,(H2,21,26,27)(H,22,23,24,25)
InChIKeyBZWWYPMLUROOEX-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266430) is 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NC1CCC(CCc2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BZWWYPMLUROOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O2S/c17-16(18,19)12-8-5-10(4-1-9-2-6-11(20)7-3-9)13(14(12)28(21,26)27)15-22-24-25-23-15/h5,8-9,11H,1-4,6-7,20H2,(H2,21,26,27)(H,22,23,24,25).
What are the key properties of 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminocyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).