(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C22H26FN3O4S — CID 40917264

IUPAC(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O4S/c1-25(15-17-6-3-2-4-7-17)21(27)14-24-22(28)18-8-5-13-26(16-18)31(29,30)20-11-9-19(23)10-12-20/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyWRMRVMKDQUGFCQ-SFHVURJKSA-N
MW447.53 g/mol
LogP2.00
Rot. Bonds7

About (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 40917264) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID40917264
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O4S/c1-25(15-17-6-3-2-4-7-17)21(27)14-24-22(28)18-8-5-13-26(16-18)31(29,30)20-11-9-19(23)10-12-20/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyWRMRVMKDQUGFCQ-SFHVURJKSA-N
XLogP2.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(diethylamino)-3-phenylpropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 46413986
(3R)-N-[3-(benzylamino)-3-oxopropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41062304
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 55407096
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 55805767
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800248
(3S)-1-(4-fluorophenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-3-carboxamide
CID 41009380
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
1-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2983486

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 40917264) is (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CN(Cc1ccccc1)C(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WRMRVMKDQUGFCQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-25(15-17-6-3-2-4-7-17)21(27)14-24-22(28)18-8-5-13-26(16-18)31(29,30)20-11-9-19(23)10-12-20/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 447.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[benzyl(methyl)amino]-2-oxoethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 40917264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).