3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C18H24F3N7O2S — CID 118257195

IUPAC3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1(CNC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)CC1
InChIInChI=1S/C18H24F3N7O2S/c19-18(20,21)13-6-5-12(14(15(13)31(23,29)30)16-25-27-28-26-16)10-1-3-11(4-2-10)24-9-17(22)7-8-17/h5-6,10-11,24H,1-4,7-9,22H2,(H2,23,29,30)(H,25,26,27,28)
InChIKeyNUJCSSBUQXLEAO-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.64
Rot. Bonds6

About 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118257195) has the molecular formula C18H24F3N7O2S and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118257195
Molecular FormulaC18H24F3N7O2S
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNC1(CNC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)CC1
InChIInChI=1S/C18H24F3N7O2S/c19-18(20,21)13-6-5-12(14(15(13)31(23,29)30)16-25-27-28-26-16)10-1-3-11(4-2-10)24-9-17(22)7-8-17/h5-6,10-11,24H,1-4,7-9,22H2,(H2,23,29,30)(H,25,26,27,28)
InChIKeyNUJCSSBUQXLEAO-UHFFFAOYSA-N
XLogP1.64
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118257195) is 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NC1(CNC2CCC(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)CC1.
What is the InChIKey of 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NUJCSSBUQXLEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O2S/c19-18(20,21)13-6-5-12(14(15(13)31(23,29)30)16-25-27-28-26-16)10-1-3-11(4-2-10)24-9-17(22)7-8-17/h5-6,10-11,24H,1-4,7-9,22H2,(H2,23,29,30)(H,25,26,27,28).
What are the key properties of 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 459.50 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-aminocyclopropyl)methylamino]cyclohexyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118257195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).