(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide

C22H29N3O4S — CID 137461096

IUPAC(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-3-23-22(26)25-15-7-10-20(24-30(2,27)28)21(25)16-17-11-13-19(14-12-17)29-18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21,24H,3,7,10,15-16H2,1-2H3,(H,23,26)/t20-,21-/m0/s1
InChIKeyZWOILYXDLWCTKW-SFTDATJTSA-N
MW431.56 g/mol
LogP3.13
Rot. Bonds7

About (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide

(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide (PubChem CID 137461096) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
PubChem CID137461096
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H29N3O4S/c1-3-23-22(26)25-15-7-10-20(24-30(2,27)28)21(25)16-17-11-13-19(14-12-17)29-18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21,24H,3,7,10,15-16H2,1-2H3,(H,23,26)/t20-,21-/m0/s1
InChIKeyZWOILYXDLWCTKW-SFTDATJTSA-N
XLogP3.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-(methanesulfonamido)-2-[[(1S,2S)-2-phenoxycyclopentyl]oxymethyl]piperidine-1-carboxamide
CID 175701643
N-ethyl-3-(methanesulfonamido)-2-[[3-[(3-methylphenyl)methyl]phenyl]methyl]piperidine-1-carboxamide
CID 137461550
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxamide
CID 137461154
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(6-phenyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 137461285
(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 137461333
N-ethyl-3-(methanesulfonamido)-2-[(4-phenyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 137462003
propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-(naphthalen-2-ylmethyl)piperidine-1-carboxylate
CID 137461538
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
N-[1-butanoyl-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 147041468
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211
N-ethyl-2-[[4-(2-fluorophenyl)cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 178110074
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide (CID 137461096) is (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide?
The InChIKey is ZWOILYXDLWCTKW-SFTDATJTSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-23-22(26)25-15-7-10-20(24-30(2,27)28)21(25)16-17-11-13-19(14-12-17)29-18-8-5-4-6-9-18/h4-6,8-9,11-14,20-21,24H,3,7,10,15-16H2,1-2H3,(H,23,26)/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide?
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(4-phenoxyphenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 137461096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).