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

C28H31N3O3S — CID 129098150

IUPACN-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O3S/c32-28(30-35(33,34)25-9-5-2-6-10-25)23-13-11-21(12-14-23)20-31-17-15-24(16-18-31)29-27-19-26(27)22-7-3-1-4-8-22/h1-14,24,26-27,29H,15-20H2,(H,30,32)/t26-,27+/m0/s1
InChIKeyPEEHAIGJGOIPCL-RRPNLBNLSA-N
MW489.64 g/mol
LogP3.92
Rot. Bonds8

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

N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129098150) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129098150
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O3S/c32-28(30-35(33,34)25-9-5-2-6-10-25)23-13-11-21(12-14-23)20-31-17-15-24(16-18-31)29-27-19-26(27)22-7-3-1-4-8-22/h1-14,24,26-27,29H,15-20H2,(H,30,32)/t26-,27+/m0/s1
InChIKeyPEEHAIGJGOIPCL-RRPNLBNLSA-N
XLogP3.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129098150) is N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is PEEHAIGJGOIPCL-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H31N3O3S/c32-28(30-35(33,34)25-9-5-2-6-10-25)23-13-11-21(12-14-23)20-31-17-15-24(16-18-31)29-27-19-26(27)22-7-3-1-4-8-22/h1-14,24,26-27,29H,15-20H2,(H,30,32)/t26-,27+/m0/s1.
What are the key properties of N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 489.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).