N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide

C21H24BrClN2O4S — CID 28555994

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
SMILESC[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C21H24BrClN2O4S/c1-15(16-6-5-7-17(22)12-16)24-21(26)14-29-20-9-8-18(13-19(20)23)30(27,28)25-10-3-2-4-11-25/h5-9,12-13,15H,2-4,10-11,14H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyNDEOOGVASDJQCM-HNNXBMFYSA-N
MW515.86 g/mol
LogP4.53
Rot. Bonds7

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 28555994) has the molecular formula C21H24BrClN2O4S and a molecular weight of 515.86 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
PubChem CID28555994
Molecular FormulaC21H24BrClN2O4S
Molecular Weight515.86 g/mol
Exact Mass514.03
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
SMILESC[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1cccc(Br)c1
InChIInChI=1S/C21H24BrClN2O4S/c1-15(16-6-5-7-17(22)12-16)24-21(26)14-29-20-9-8-18(13-19(20)23)30(27,28)25-10-3-2-4-11-25/h5-9,12-13,15H,2-4,10-11,14H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyNDEOOGVASDJQCM-HNNXBMFYSA-N
XLogP4.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28555099
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43873697
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 28555474
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(2-chlorophenoxy)acetamide
CID 28555896
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-(butylsulfamoyl)-2-chlorophenoxy]acetamide
CID 28556470
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43873731
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 27161142
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30402252
N-(2-bromophenyl)-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4304721
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 3306707
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[4-[(3-chloro-4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 94861649
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4667285

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide (CID 28555994) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide is C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is NDEOOGVASDJQCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24BrClN2O4S/c1-15(16-6-5-7-17(22)12-16)24-21(26)14-29-20-9-8-18(13-19(20)23)30(27,28)25-10-3-2-4-11-25/h5-9,12-13,15H,2-4,10-11,14H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 515.86 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 28555994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).