2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide

C20H22ClFN2O4S — CID 110080176

IUPAC2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(N)=O)C1
InChIInChI=1S/C20H22ClFN2O4S/c1-13-10-16(22)4-7-19(13)29(26,27)24-9-8-18(14(12-24)11-20(23)25)28-17-5-2-15(21)3-6-17/h2-7,10,14,18H,8-9,11-12H2,1H3,(H2,23,25)/t14-,18-/m0/s1
InChIKeyGRPWQEZKOWGIMA-KSSFIOAISA-N
MW440.92 g/mol
LogP3.12
Rot. Bonds6

About 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide

2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide (PubChem CID 110080176) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
PubChem CID110080176
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Name2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
SMILESCc1cc(F)ccc1S(=O)(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(N)=O)C1
InChIInChI=1S/C20H22ClFN2O4S/c1-13-10-16(22)4-7-19(13)29(26,27)24-9-8-18(14(12-24)11-20(23)25)28-17-5-2-15(21)3-6-17/h2-7,10,14,18H,8-9,11-12H2,1H3,(H2,23,25)/t14-,18-/m0/s1
InChIKeyGRPWQEZKOWGIMA-KSSFIOAISA-N
XLogP3.12
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546
3-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 114801916
3-(cyclopropylmethoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
CID 121197715
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenoxypiperidine
CID 110605443
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 114507294
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 51055229
1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132278
N-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 110823232

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide (CID 110080176) is 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide is Cc1cc(F)ccc1S(=O)(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(N)=O)C1.
What is the InChIKey of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
The InChIKey is GRPWQEZKOWGIMA-KSSFIOAISA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-13-10-16(22)4-7-19(13)29(26,27)24-9-8-18(14(12-24)11-20(23)25)28-17-5-2-15(21)3-6-17/h2-7,10,14,18H,8-9,11-12H2,1H3,(H2,23,25)/t14-,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide?
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide has a molecular weight of 440.92 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide is sourced from PubChem (CID 110080176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).