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

C25H33N3O3S — CID 129098118

IUPACN-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
SMILESCN(C(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33N3O3S/c1-27(32(2,30)31)25(29)22-10-8-20(9-11-22)18-28-14-12-19(13-15-28)17-26-24-16-23(24)21-6-4-3-5-7-21/h3-11,19,23-24,26H,12-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyIQHQFTHPFOAABT-BJKOFHAPSA-N
MW455.62 g/mol
LogP3.08
Rot. Bonds8

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

N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (PubChem CID 129098118) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
PubChem CID129098118
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
SMILESCN(C(=O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33N3O3S/c1-27(32(2,30)31)25(29)22-10-8-20(9-11-22)18-28-14-12-19(13-15-28)17-26-24-16-23(24)21-6-4-3-5-7-21/h3-11,19,23-24,26H,12-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyIQHQFTHPFOAABT-BJKOFHAPSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.08
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]methyl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (CID 129098118) is N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide is CN(C(=O)c1ccc(CN2CCC(CN[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]methyl]piperidin-1-yl]methyl]benzamide?
The InChIKey is IQHQFTHPFOAABT-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-27(32(2,30)31)25(29)22-10-8-20(9-11-22)18-28-14-12-19(13-15-28)17-26-24-16-23(24)21-6-4-3-5-7-21/h3-11,19,23-24,26H,12-18H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
N-methyl-N-methylsulfonyl-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 455.62 g/mol, XLogP of 3.08, 8 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]methyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).