trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide

C18H20N2O3S — CID 71201952

IUPACtrans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C18H20N2O3S/c1-12(14-8-9-17(19-11-14)24(2,22)23)20-18(21)16-10-15(16)13-6-4-3-5-7-13/h3-9,11-12,15-16H,10H2,1-2H3,(H,20,21)/t12-,15+,16-/m0/s1
InChIKeyQFSSAQYDZVUDBE-MAZHCROVSA-N
MW344.44 g/mol
LogP2.47
Rot. Bonds5

About trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 71201952) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID71201952
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nametrans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)nc1
InChIInChI=1S/C18H20N2O3S/c1-12(14-8-9-17(19-11-14)24(2,22)23)20-18(21)16-10-15(16)13-6-4-3-5-7-13/h3-9,11-12,15-16H,10H2,1-2H3,(H,20,21)/t12-,15+,16-/m0/s1
InChIKeyQFSSAQYDZVUDBE-MAZHCROVSA-N
XLogP2.47
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide (CID 71201952) is trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide is C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(S(C)(=O)=O)nc1.
What is the InChIKey of trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is QFSSAQYDZVUDBE-MAZHCROVSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(14-8-9-17(19-11-14)24(2,22)23)20-18(21)16-10-15(16)13-6-4-3-5-7-13/h3-9,11-12,15-16H,10H2,1-2H3,(H,20,21)/t12-,15+,16-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1S)-1-(6-methylsulfonyl-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 71201952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).