3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C17H20F3N7O2S — CID 118257360

IUPAC3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(C3=NCCN3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C17H20F3N7O2S/c18-17(19,20)12-6-5-11(9-1-3-10(4-2-9)15-22-7-8-23-15)13(14(12)30(21,28)29)16-24-26-27-25-16/h5-6,9-10H,1-4,7-8H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeyGAXARGWEYCKRIP-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.81
Rot. Bonds4

About 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257360) has the molecular formula C17H20F3N7O2S and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257360
Molecular FormulaC17H20F3N7O2S
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(C3=NCCN3)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C17H20F3N7O2S/c18-17(19,20)12-6-5-11(9-1-3-10(4-2-9)15-22-7-8-23-15)13(14(12)30(21,28)29)16-24-26-27-25-16/h5-6,9-10H,1-4,7-8H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeyGAXARGWEYCKRIP-UHFFFAOYSA-N
XLogP1.81
TPSA139.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257360) is 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1c(C(F)(F)F)ccc(C2CCC(C3=NCCN3)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GAXARGWEYCKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7O2S/c18-17(19,20)12-6-5-11(9-1-3-10(4-2-9)15-22-7-8-23-15)13(14(12)30(21,28)29)16-24-26-27-25-16/h5-6,9-10H,1-4,7-8H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27).
What are the key properties of 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 443.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,5-dihydro-1H-imidazol-2-yl)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).