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

C16H22F3N7O2S — CID 118257280

IUPAC3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCNC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H22F3N7O2S/c17-16(18,19)12-6-5-11(9-1-3-10(4-2-9)22-8-7-20)13(14(12)29(21,27)28)15-23-25-26-24-15/h5-6,9-10,22H,1-4,7-8,20H2,(H2,21,27,28)(H,23,24,25,26)
InChIKeyJLQGFVBEVXERPD-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.11
Rot. Bonds6

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

3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257280) has the molecular formula C16H22F3N7O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257280
Molecular FormulaC16H22F3N7O2S
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCNC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H22F3N7O2S/c17-16(18,19)12-6-5-11(9-1-3-10(4-2-9)22-8-7-20)13(14(12)29(21,27)28)15-23-25-26-24-15/h5-6,9-10,22H,1-4,7-8,20H2,(H2,21,27,28)(H,23,24,25,26)
InChIKeyJLQGFVBEVXERPD-UHFFFAOYSA-N
XLogP1.11
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257280) is 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCCNC1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JLQGFVBEVXERPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N7O2S/c17-16(18,19)12-6-5-11(9-1-3-10(4-2-9)22-8-7-20)13(14(12)29(21,27)28)15-23-25-26-24-15/h5-6,9-10,22H,1-4,7-8,20H2,(H2,21,27,28)(H,23,24,25,26).
What are the key properties of 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 433.46 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethylamino)cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).