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

C25H33N3O3S — CID 129098212

IUPAC4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-18(2)32(30,31)27-25(29)21-10-8-19(9-11-21)17-28-14-12-22(13-15-28)26-24-16-23(24)20-6-4-3-5-7-20/h3-11,18,22-24,26H,12-17H2,1-2H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyXQCFHNVRJHHYJS-BJKOFHAPSA-N
MW455.62 g/mol
LogP3.26
Rot. Bonds8

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

4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide (PubChem CID 129098212) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide
PubChem CID129098212
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-18(2)32(30,31)27-25(29)21-10-8-19(9-11-21)17-28-14-12-22(13-15-28)26-24-16-23(24)20-6-4-3-5-7-20/h3-11,18,22-24,26H,12-17H2,1-2H3,(H,27,29)/t23-,24+/m0/s1
InChIKeyXQCFHNVRJHHYJS-BJKOFHAPSA-N
XLogP3.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide?
The IUPAC name of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide (CID 129098212) is 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide?
The canonical SMILES for 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide?
The InChIKey is XQCFHNVRJHHYJS-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-18(2)32(30,31)27-25(29)21-10-8-19(9-11-21)17-28-14-12-22(13-15-28)26-24-16-23(24)20-6-4-3-5-7-20/h3-11,18,22-24,26H,12-17H2,1-2H3,(H,27,29)/t23-,24+/m0/s1.
What are the key properties of 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide?
4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide has a molecular weight of 455.62 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]-N-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 129098212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).