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

C24H31N3O3S — CID 129098117

IUPACN-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCCS(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3S/c1-2-31(29,30)26-24(28)20-10-8-18(9-11-20)17-27-14-12-21(13-15-27)25-23-16-22(23)19-6-4-3-5-7-19/h3-11,21-23,25H,2,12-17H2,1H3,(H,26,28)/t22-,23+/m0/s1
InChIKeyDYWQLKWJFXHDEC-XZOQPEGZSA-N
MW441.60 g/mol
LogP2.88
Rot. Bonds8

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

N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 129098117) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID129098117
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCCS(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O3S/c1-2-31(29,30)26-24(28)20-10-8-18(9-11-20)17-27-14-12-21(13-15-27)25-23-16-22(23)19-6-4-3-5-7-19/h3-11,21-23,25H,2,12-17H2,1H3,(H,26,28)/t22-,23+/m0/s1
InChIKeyDYWQLKWJFXHDEC-XZOQPEGZSA-N
XLogP2.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butylsulfonyl-4-[[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]methyl]benzamide
CID 129098249
N-cyclopropylsulfonyl-2-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]acetamide
CID 129098167
(E)-3-[4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]phenyl]-N-(phosphanylmethylsulfonyl)prop-2-enamide
CID 129121949
N-(1,2-dioxohexan-3-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
CID 129121769
N-[4-[2-[(1-benzylpiperidin-4-yl)amino]cyclopropyl]phenyl]benzamide
CID 71260436
N-(1-oxo-3-phenylpropan-2-yl)-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide
CID 129121740
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143
2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanol
CID 129279856
1-benzyl-N-(2-methylcyclopropyl)piperidin-4-amine
CID 62396493
4-[[3-[[(2S)-2-phenylcyclopropyl]amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzamide
CID 163704417
N-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethyl]benzenesulfonamide
CID 129279668
N-(1-benzylpiperidin-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118304068

Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide (CID 129098117) is N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is CCS(=O)(=O)NC(=O)c1ccc(CN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is DYWQLKWJFXHDEC-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-2-31(29,30)26-24(28)20-10-8-18(9-11-20)17-27-14-12-21(13-15-27)25-23-16-22(23)19-6-4-3-5-7-19/h3-11,21-23,25H,2,12-17H2,1H3,(H,26,28)/t22-,23+/m0/s1.
What are the key properties of N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide?
N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylsulfonyl-4-[[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 129098117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).