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

C22H28FN3O3S — CID 137461333

IUPAC(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H28FN3O3S/c1-3-24-22(27)26-12-6-11-20(25-30(2,28)29)21(26)14-16-7-4-8-17(13-16)18-9-5-10-19(23)15-18/h4-5,7-10,13,15,20-21,25H,3,6,11-12,14H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
InChIKeyFJCVDSGETZYZKM-SFTDATJTSA-N
MW433.55 g/mol
LogP3.15
Rot. Bonds6

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

(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide (PubChem CID 137461333) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
PubChem CID137461333
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H28FN3O3S/c1-3-24-22(27)26-12-6-11-20(25-30(2,28)29)21(26)14-16-7-4-8-17(13-16)18-9-5-10-19(23)15-18/h4-5,7-10,13,15,20-21,25H,3,6,11-12,14H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
InChIKeyFJCVDSGETZYZKM-SFTDATJTSA-N
XLogP3.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The IUPAC name of (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide (CID 137461333) is (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The canonical SMILES for (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
The InChIKey is FJCVDSGETZYZKM-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-3-24-22(27)26-12-6-11-20(25-30(2,28)29)21(26)14-16-7-4-8-17(13-16)18-9-5-10-19(23)15-18/h4-5,7-10,13,15,20-21,25H,3,6,11-12,14H2,1-2H3,(H,24,27)/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide?
(2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-ethyl-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxamide is sourced from PubChem (CID 137461333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).