N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C20H27F3N2O4S — CID 118742496

IUPACN-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(CC1CC1)CC2)c1ccccc1
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-23(22,16-4-2-1-3-5-16)19-17-8-9-18(17)10-12-20(13-11-18)14-15-6-7-15;3-2(4,5)1(6)7/h1-5,15,17,19H,6-14H2;(H,6,7)
InChIKeyVBNYIFYWZXTNKM-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.25
Rot. Bonds5

About N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 118742496) has the molecular formula C20H27F3N2O4S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID118742496
Molecular FormulaC20H27F3N2O4S
Molecular Weight448.51 g/mol
Exact Mass448.16
IUPAC NameN-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(CC1CC1)CC2)c1ccccc1
InChIInChI=1S/C18H26N2O2S.C2HF3O2/c21-23(22,16-4-2-1-3-5-16)19-17-8-9-18(17)10-12-20(13-11-18)14-15-6-7-15;3-2(4,5)1(6)7/h1-5,15,17,19H,6-14H2;(H,6,7)
InChIKeyVBNYIFYWZXTNKM-UHFFFAOYSA-N
XLogP3.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 118742496) is N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(CC1CC1)CC2)c1ccccc1.
What is the InChIKey of N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VBNYIFYWZXTNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S.C2HF3O2/c21-23(22,16-4-2-1-3-5-16)19-17-8-9-18(17)10-12-20(13-11-18)14-15-6-7-15;3-2(4,5)1(6)7/h1-5,15,17,19H,6-14H2;(H,6,7).
What are the key properties of N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(cyclopropylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).