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

C29H33N3O3S — CID 129098161

IUPACN-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O3S/c33-29(31-36(34,35)26-9-5-2-6-10-26)25-13-11-23(12-14-25)21-32-17-15-22(16-18-32)20-30-28-19-27(28)24-7-3-1-4-8-24/h1-14,22,27-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1
InChIKeyPTMSZXYVFUTYRN-WUFINQPMSA-N
MW503.67 g/mol
LogP4.16
Rot. Bonds9

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

N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (PubChem CID 129098161) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
PubChem CID129098161
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC NameN-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O3S/c33-29(31-36(34,35)26-9-5-2-6-10-26)25-13-11-23(12-14-25)21-32-17-15-22(16-18-32)20-30-28-19-27(28)24-7-3-1-4-8-24/h1-14,22,27-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1
InChIKeyPTMSZXYVFUTYRN-WUFINQPMSA-N
XLogP4.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(4-Phenylpiperidin-1-yl)carbonylbenzenesulfonamide
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CID 990581
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CID 130431459
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 134817795
4-[(2~{R})-2-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145952794
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-piperazin-1-ylsulfonylphenyl)benzamide
CID 11569750
4-fluoro-N-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155567744

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide (CID 129098161) is N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
The InChIKey is PTMSZXYVFUTYRN-WUFINQPMSA-N. The full InChI is InChI=1S/C29H33N3O3S/c33-29(31-36(34,35)26-9-5-2-6-10-26)25-13-11-23(12-14-25)21-32-17-15-22(16-18-32)20-30-28-19-27(28)24-7-3-1-4-8-24/h1-14,22,27-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1.
What are the key properties of N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide?
N-(benzenesulfonyl)-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 503.67 g/mol, XLogP of 4.16, 9 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]methyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).