N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C20H27F3N2O5S — CID 155828702

IUPACN-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N[C@@H]1CCO[C@]2(CCN(CC3CC3)C2)C1)c1ccccc1
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c21-24(22,17-4-2-1-3-5-17)19-16-8-11-23-18(12-16)9-10-20(14-18)13-15-6-7-15;3-2(4,5)1(6)7/h1-5,15-16,19H,6-14H2;(H,6,7)/t16-,18-;/m1./s1
InChIKeyZFJRMKVZBSJNJE-PHJLCXHGSA-N
MW464.51 g/mol
LogP2.63
Rot. Bonds5

About N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155828702) has the molecular formula C20H27F3N2O5S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155828702
Molecular FormulaC20H27F3N2O5S
Molecular Weight464.51 g/mol
Exact Mass464.16
IUPAC NameN-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(N[C@@H]1CCO[C@]2(CCN(CC3CC3)C2)C1)c1ccccc1
InChIInChI=1S/C18H26N2O3S.C2HF3O2/c21-24(22,17-4-2-1-3-5-17)19-16-8-11-23-18(12-16)9-10-20(14-18)13-15-6-7-15;3-2(4,5)1(6)7/h1-5,15-16,19H,6-14H2;(H,6,7)/t16-,18-;/m1./s1
InChIKeyZFJRMKVZBSJNJE-PHJLCXHGSA-N
XLogP2.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 155828702) is N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(N[C@@H]1CCO[C@]2(CCN(CC3CC3)C2)C1)c1ccccc1.
What is the InChIKey of N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZFJRMKVZBSJNJE-PHJLCXHGSA-N. The full InChI is InChI=1S/C18H26N2O3S.C2HF3O2/c21-24(22,17-4-2-1-3-5-17)19-16-8-11-23-18(12-16)9-10-20(14-18)13-15-6-7-15;3-2(4,5)1(6)7/h1-5,15-16,19H,6-14H2;(H,6,7)/t16-,18-;/m1./s1.
What are the key properties of N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 464.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9R)-2-(cyclopropylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).