trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine

C20H28N4O3S — CID 127030986

IUPACtrans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(S(=O)(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C20H28N4O3S/c1-23-11-8-19(22-23)28(25,26)24-12-9-20(27-2,10-13-24)15-21-18-14-17(18)16-6-4-3-5-7-16/h3-8,11,17-18,21H,9-10,12-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyZNUSAEWZFTXSFX-ZWKOTPCHSA-N
MW404.54 g/mol
LogP1.74
Rot. Bonds7

About trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine

trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 127030986) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID127030986
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Nametrans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCOC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(S(=O)(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C20H28N4O3S/c1-23-11-8-19(22-23)28(25,26)24-12-9-20(27-2,10-13-24)15-21-18-14-17(18)16-6-4-3-5-7-16/h3-8,11,17-18,21H,9-10,12-15H2,1-2H3/t17-,18+/m0/s1
InChIKeyZNUSAEWZFTXSFX-ZWKOTPCHSA-N
XLogP1.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine (CID 127030986) is trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine is COC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(S(=O)(=O)c2ccn(C)n2)CC1.
What is the InChIKey of trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is ZNUSAEWZFTXSFX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-23-11-8-19(22-23)28(25,26)24-12-9-20(27-2,10-13-24)15-21-18-14-17(18)16-6-4-3-5-7-16/h3-8,11,17-18,21H,9-10,12-15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 404.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[[4-methoxy-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 127030986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).