N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide

C15H18F3NO6S2 — CID 99780978

IUPACN-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S1(=O)CC[C@@]2(C[C@H](NS(=O)(=O)c3cccc(OC(F)(F)F)c3)CCO2)C1
InChIInChI=1S/C15H18F3NO6S2/c16-15(17,18)25-12-2-1-3-13(8-12)27(22,23)19-11-4-6-24-14(9-11)5-7-26(20,21)10-14/h1-3,8,11,19H,4-7,9-10H2/t11-,14-/m1/s1
InChIKeyCNNARPRLDNEHHS-BXUZGUMPSA-N
MW429.44 g/mol
LogP1.60
Rot. Bonds4

About N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide

N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 99780978) has the molecular formula C15H18F3NO6S2 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID99780978
Molecular FormulaC15H18F3NO6S2
Molecular Weight429.44 g/mol
Exact Mass429.05
IUPAC NameN-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S1(=O)CC[C@@]2(C[C@H](NS(=O)(=O)c3cccc(OC(F)(F)F)c3)CCO2)C1
InChIInChI=1S/C15H18F3NO6S2/c16-15(17,18)25-12-2-1-3-13(8-12)27(22,23)19-11-4-6-24-14(9-11)5-7-26(20,21)10-14/h1-3,8,11,19H,4-7,9-10H2/t11-,14-/m1/s1
InChIKeyCNNARPRLDNEHHS-BXUZGUMPSA-N
XLogP1.60
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide (CID 99780978) is N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide is O=S1(=O)CC[C@@]2(C[C@H](NS(=O)(=O)c3cccc(OC(F)(F)F)c3)CCO2)C1.
What is the InChIKey of N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CNNARPRLDNEHHS-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H18F3NO6S2/c16-15(17,18)25-12-2-1-3-13(8-12)27(22,23)19-11-4-6-24-14(9-11)5-7-26(20,21)10-14/h1-3,8,11,19H,4-7,9-10H2/t11-,14-/m1/s1.
What are the key properties of N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 429.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,9R)-2,2-dioxo-6-oxa-2λ6-thiaspiro[4.5]decan-9-yl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 99780978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).