N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

C24H31N3O3S — CID 129098138

IUPACN-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCN(C(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H31N3O3S/c1-26(31(2,29)30)24(28)20-10-8-18(9-11-20)17-27-14-12-21(13-15-27)25-23-16-22(23)19-6-4-3-5-7-19/h3-11,21-23,25H,12-17H2,1-2H3/t22-,23+/m0/s1
InChIKeyVGFMILSSUZERTQ-XZOQPEGZSA-N
MW441.60 g/mol
LogP2.83
Rot. Bonds7

About N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide

N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129098138) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129098138
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCN(C(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H31N3O3S/c1-26(31(2,29)30)24(28)20-10-8-18(9-11-20)17-27-14-12-21(13-15-27)25-23-16-22(23)19-6-4-3-5-7-19/h3-11,21-23,25H,12-17H2,1-2H3/t22-,23+/m0/s1
InChIKeyVGFMILSSUZERTQ-XZOQPEGZSA-N
XLogP2.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129098138) is N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is CN(C(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is VGFMILSSUZERTQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-26(31(2,29)30)24(28)20-10-8-18(9-11-20)17-27-14-12-21(13-15-27)25-23-16-22(23)19-6-4-3-5-7-19/h3-11,21-23,25H,12-17H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-methylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).