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

C20H31N3O3S — CID 129279680

IUPACN-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide
SMILESCCS(=O)(=O)NC(=O)CCCN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-27(25,26)22-20(24)9-6-12-23-13-10-17(11-14-23)21-19-15-18(19)16-7-4-3-5-8-16/h3-5,7-8,17-19,21H,2,6,9-15H2,1H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyHGRWVMKZZYRLIX-RBUKOAKNSA-N
MW393.55 g/mol
LogP1.84
Rot. Bonds9

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

N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide (PubChem CID 129279680) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide.

Molecular Properties

Compound NameN-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide
PubChem CID129279680
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide
SMILESCCS(=O)(=O)NC(=O)CCCN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-27(25,26)22-20(24)9-6-12-23-13-10-17(11-14-23)21-19-15-18(19)16-7-4-3-5-8-16/h3-5,7-8,17-19,21H,2,6,9-15H2,1H3,(H,22,24)/t18-,19+/m0/s1
InChIKeyHGRWVMKZZYRLIX-RBUKOAKNSA-N
XLogP1.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenylethyl)-1-(propylsulfonyl)piperidine-3-carboxamide
CID 4057576
1-(butylsulfonyl)-N-(2-phenylethyl)-3-piperidinecarboxamide
CID 6473196
N-{3-[benzyl(isopropyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3236804
N-{2-[benzyl(isopropyl)amino]ethyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3241559
1-ethylsulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 4055939
N-[2-(3-methylphenyl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 5051644
N-cyclopropyl-1-(4-methylbenzenesulfonyl)piperidine-4-carboxamide
CID 774645
N-[2-(4-methylphenyl)ethyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 4985561
N-((4-fluoro-1-(methylsulfonyl) piperidin-4-yl)methyl)-trans-2-phenylcyclopropylamine
CID 130453455
1-Methanesulfonyl-piperidine-4-carboxylic acid phenethyl-amide
CID 774765
1-(ethylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 3243452
N-[2-(4-methylphenyl)ethyl]-1-(propylsulfonyl)piperidine-4-carboxamide
CID 3244498

Frequently Asked Questions

What is the IUPAC name of N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide?
The IUPAC name of N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide (CID 129279680) is N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide.
What is the SMILES notation for N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide?
The canonical SMILES for N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide is CCS(=O)(=O)NC(=O)CCCN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide?
The InChIKey is HGRWVMKZZYRLIX-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-2-27(25,26)22-20(24)9-6-12-23-13-10-17(11-14-23)21-19-15-18(19)16-7-4-3-5-8-16/h3-5,7-8,17-19,21H,2,6,9-15H2,1H3,(H,22,24)/t18-,19+/m0/s1.
What are the key properties of N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide?
N-ethylsulfonyl-4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]butanamide has a molecular weight of 393.55 g/mol, XLogP of 1.84, 9 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]butanamide is sourced from PubChem (CID 129279680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).