(2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

C15H22F3NO3S — CID 154798477

IUPAC(2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCCC1(S(=O)(=O)NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)CC1
InChIInChI=1S/C15H22F3NO3S/c1-2-14(7-8-14)23(21,22)19-13(20)11-9-3-5-10(6-4-9)12(11)15(16,17)18/h9-12H,2-8H2,1H3,(H,19,20)/t9?,10?,11-,12-/m0/s1
InChIKeyJQTKETRKHUSTMM-QQFIATSDSA-N
MW353.41 g/mol
LogP2.99
Rot. Bonds4

About (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 154798477) has the molecular formula C15H22F3NO3S and a molecular weight of 353.41 g/mol. Its IUPAC name is (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
PubChem CID154798477
Molecular FormulaC15H22F3NO3S
Molecular Weight353.41 g/mol
Exact Mass353.13
IUPAC Name(2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide
SMILESCCC1(S(=O)(=O)NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)CC1
InChIInChI=1S/C15H22F3NO3S/c1-2-14(7-8-14)23(21,22)19-13(20)11-9-3-5-10(6-4-9)12(11)15(16,17)18/h9-12H,2-8H2,1H3,(H,19,20)/t9?,10?,11-,12-/m0/s1
InChIKeyJQTKETRKHUSTMM-QQFIATSDSA-N
XLogP2.99
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide (CID 154798477) is (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is CCC1(S(=O)(=O)NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)CC1.
What is the InChIKey of (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is JQTKETRKHUSTMM-QQFIATSDSA-N. The full InChI is InChI=1S/C15H22F3NO3S/c1-2-14(7-8-14)23(21,22)19-13(20)11-9-3-5-10(6-4-9)12(11)15(16,17)18/h9-12H,2-8H2,1H3,(H,19,20)/t9?,10?,11-,12-/m0/s1.
What are the key properties of (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 353.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1-ethylcyclopropyl)sulfonyl-3-(trifluoromethyl)bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 154798477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).