trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide

C16H24N2O3S — CID 99856400

IUPACtrans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCC(C)(C)N(CCS(C)(=O)=O)C(=O)[C@H]1C[C@@H]1c1cccnc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)18(8-9-22(4,20)21)15(19)14-10-13(14)12-6-5-7-17-11-12/h5-7,11,13-14H,8-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyCFKUPICETBESGQ-KGLIPLIRSA-N
MW324.45 g/mol
LogP1.86
Rot. Bonds5

About trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 99856400) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID99856400
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametrans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCC(C)(C)N(CCS(C)(=O)=O)C(=O)[C@H]1C[C@@H]1c1cccnc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,3)18(8-9-22(4,20)21)15(19)14-10-13(14)12-6-5-7-17-11-12/h5-7,11,13-14H,8-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyCFKUPICETBESGQ-KGLIPLIRSA-N
XLogP1.86
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 99856400) is trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide is CC(C)(C)N(CCS(C)(=O)=O)C(=O)[C@H]1C[C@@H]1c1cccnc1.
What is the InChIKey of trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is CFKUPICETBESGQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,3)18(8-9-22(4,20)21)15(19)14-10-13(14)12-6-5-7-17-11-12/h5-7,11,13-14H,8-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-tert-butyl-N-(2-methylsulfonylethyl)-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 99856400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).