N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide

C16H21BrN2O4S — CID 170069452

IUPACN-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)COc2ccc(C)cc2Br)CC1
InChIInChI=1S/C16H21BrN2O4S/c1-3-24(21,22)18-13-6-8-19(9-7-13)16(20)11-23-15-5-4-12(2)10-14(15)17/h3-5,10,13,18H,1,6-9,11H2,2H3
InChIKeyILFLKHGVNFOWNE-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.19
Rot. Bonds6

About N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide

N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide (PubChem CID 170069452) has the molecular formula C16H21BrN2O4S and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
PubChem CID170069452
Molecular FormulaC16H21BrN2O4S
Molecular Weight417.33 g/mol
Exact Mass416.04
IUPAC NameN-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)COc2ccc(C)cc2Br)CC1
InChIInChI=1S/C16H21BrN2O4S/c1-3-24(21,22)18-13-6-8-19(9-7-13)16(20)11-23-15-5-4-12(2)10-14(15)17/h3-5,10,13,18H,1,6-9,11H2,2H3
InChIKeyILFLKHGVNFOWNE-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069523
N-[1-[2-(2-chloro-5-iodo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069508
N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 71815890
N-[1-[2-(2,4-dichloro-5-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 157238457
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262508
4-chloro-5-[2-[4-(ethenylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]-N-ethyl-2-methylbenzamide
CID 170069559
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
2,4-dichloro-5-[2-[4-(ethenylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]-N-(2-hydroxyethyl)benzamide
CID 123750889
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4-dimethylbenzenesulfonamide
CID 108564246
4-chloro-N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]benzenesulfonamide
CID 108564277

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The IUPAC name of N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide (CID 170069452) is N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide.
What is the SMILES notation for N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The canonical SMILES for N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide is C=CS(=O)(=O)NC1CCN(C(=O)COc2ccc(C)cc2Br)CC1.
What is the InChIKey of N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The InChIKey is ILFLKHGVNFOWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4S/c1-3-24(21,22)18-13-6-8-19(9-7-13)16(20)11-23-15-5-4-12(2)10-14(15)17/h3-5,10,13,18H,1,6-9,11H2,2H3.
What are the key properties of N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide has a molecular weight of 417.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 170069452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).