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

C29H33N3O3S — CID 129098159

IUPACN-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O3S/c33-29(31-36(34,35)21-23-7-3-1-4-8-23)25-13-11-22(12-14-25)20-32-17-15-26(16-18-32)30-28-19-27(28)24-9-5-2-6-10-24/h1-14,26-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1
InChIKeyMREUMDPTJLWMOE-WUFINQPMSA-N
MW503.67 g/mol
LogP4.06
Rot. Bonds9

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

N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129098159) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129098159
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC NameN-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C29H33N3O3S/c33-29(31-36(34,35)21-23-7-3-1-4-8-23)25-13-11-22(12-14-25)20-32-17-15-26(16-18-32)30-28-19-27(28)24-9-5-2-6-10-24/h1-14,26-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1
InChIKeyMREUMDPTJLWMOE-WUFINQPMSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzamide
CID 86302482
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-phenylbenzamide
CID 122188499
[4-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-phenylmethanone
CID 142590712
[4-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethylamino]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 142590720
Benzamide, N-[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-N-propyl-
CID 478449
N-({1-[3-(methylthio)propanoyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide
CID 16191809
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-({[(4-methylphenyl)sulfonyl]amino}methyl)benzamide
CID 16194272
N-(1-([1,1'-Biphenyl]-4-yl)ethyl)-4-((methylsulfonyl)methyl)benzamide
CID 16284554
N-{1-[(R)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-N-propyl-benzamide
CID 44461831
2-methyl-N-[[4-(1-methylpiperidin-2-yl)-1-propylsulfonylpiperidin-4-yl]methyl]benzamide
CID 44564709
N-[(1R,2S)-2-phenylcyclopropyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71461964
N-[2-[4-[(4-acetamidopiperidin-1-yl)methyl]phenyl]ethyl]-4-(4-fluorophenyl)benzamide
CID 122184561

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129098159) is N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is MREUMDPTJLWMOE-WUFINQPMSA-N. The full InChI is InChI=1S/C29H33N3O3S/c33-29(31-36(34,35)21-23-7-3-1-4-8-23)25-13-11-22(12-14-25)20-32-17-15-26(16-18-32)30-28-19-27(28)24-9-5-2-6-10-24/h1-14,26-28,30H,15-21H2,(H,31,33)/t27-,28+/m0/s1.
What are the key properties of N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 503.67 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).