(2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide

C19H25ClF2N2O3S — CID 170718676

IUPAC(2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@@H](C(C)(F)F)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C19H25ClF2N2O3S/c1-13(9-11-28(3,26)27)23-18(25)24-10-8-14(19(2,21)22)12-17(24)15-6-4-5-7-16(15)20/h4-7,9,11,13-14,17H,8,10,12H2,1-3H3,(H,23,25)/b11-9+/t13-,14+,17-/m0/s1
InChIKeyDSKLXGZLERFCAW-FRIINOAESA-N
MW434.94 g/mol
LogP4.40
Rot. Bonds5

About (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide

(2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide (PubChem CID 170718676) has the molecular formula C19H25ClF2N2O3S and a molecular weight of 434.94 g/mol. Its IUPAC name is (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
PubChem CID170718676
Molecular FormulaC19H25ClF2N2O3S
Molecular Weight434.94 g/mol
Exact Mass434.12
IUPAC Name(2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
SMILESC[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@@H](C(C)(F)F)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C19H25ClF2N2O3S/c1-13(9-11-28(3,26)27)23-18(25)24-10-8-14(19(2,21)22)12-17(24)15-6-4-5-7-16(15)20/h4-7,9,11,13-14,17H,8,10,12H2,1-3H3,(H,23,25)/b11-9+/t13-,14+,17-/m0/s1
InChIKeyDSKLXGZLERFCAW-FRIINOAESA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxamide
CID 51083459
N-[1-(2-chloro-6-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 71978582
N-[1-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72012390
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72130794
3-[2-(2-Chlorophenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136359
N-(4-chlorobenzyl)-4-(methylsulfonyl)piperidine-1-carboxamide
CID 71805739
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 71915987
3-[1-(3-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72018006
N-[1-(3-chlorophenyl)propyl]-3-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72129324
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea
CID 97248896
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 122146742
N-[2-(ethylsulfonyl)ethyl]-2-(4-fluorophenyl)piperidine-1-carboxamide
CID 124205419

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
The IUPAC name of (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide (CID 170718676) is (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide is C[C@@H](/C=C/S(C)(=O)=O)NC(=O)N1CC[C@@H](C(C)(F)F)C[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
The InChIKey is DSKLXGZLERFCAW-FRIINOAESA-N. The full InChI is InChI=1S/C19H25ClF2N2O3S/c1-13(9-11-28(3,26)27)23-18(25)24-10-8-14(19(2,21)22)12-17(24)15-6-4-5-7-16(15)20/h4-7,9,11,13-14,17H,8,10,12H2,1-3H3,(H,23,25)/b11-9+/t13-,14+,17-/m0/s1.
What are the key properties of (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide?
(2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide has a molecular weight of 434.94 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(2-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 170718676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).