(2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C18H23F3N2O6S — CID 162618177

IUPAC(2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccccc1)[C@@H](C(CO)C(F)(F)F)O2
InChIInChI=1S/C18H23F3N2O6S/c19-18(20,21)13(11-24)15-14(22-30(27,28)12-4-2-1-3-5-12)10-17(29-15)6-8-23(9-7-17)16(25)26/h1-5,13-15,22,24H,6-11H2,(H,25,26)/t13?,14-,15+/m0/s1
InChIKeyRHGZKHNSWULZAE-NOYMGPGASA-N
MW452.45 g/mol
LogP1.81
Rot. Bonds5

About (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 162618177) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID162618177
Molecular FormulaC18H23F3N2O6S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Name(2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccccc1)[C@@H](C(CO)C(F)(F)F)O2
InChIInChI=1S/C18H23F3N2O6S/c19-18(20,21)13(11-24)15-14(22-30(27,28)12-4-2-1-3-5-12)10-17(29-15)6-8-23(9-7-17)16(25)26/h1-5,13-15,22,24H,6-11H2,(H,25,26)/t13?,14-,15+/m0/s1
InChIKeyRHGZKHNSWULZAE-NOYMGPGASA-N
XLogP1.81
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 162618177) is (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccccc1)[C@@H](C(CO)C(F)(F)F)O2.
What is the InChIKey of (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is RHGZKHNSWULZAE-NOYMGPGASA-N. The full InChI is InChI=1S/C18H23F3N2O6S/c19-18(20,21)13(11-24)15-14(22-30(27,28)12-4-2-1-3-5-12)10-17(29-15)6-8-23(9-7-17)16(25)26/h1-5,13-15,22,24H,6-11H2,(H,25,26)/t13?,14-,15+/m0/s1.
What are the key properties of (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 452.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(benzenesulfonamido)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 162618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).