N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide

C16H20BrClN2O4S — CID 170069523

IUPACN-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)COc2cc(Br)c(C)cc2Cl)CC1
InChIInChI=1S/C16H20BrClN2O4S/c1-3-25(22,23)19-12-4-6-20(7-5-12)16(21)10-24-15-9-13(17)11(2)8-14(15)18/h3,8-9,12,19H,1,4-7,10H2,2H3
InChIKeyOKSBNICJTZXFAN-UHFFFAOYSA-N
MW451.77 g/mol
LogP2.84
Rot. Bonds6

About N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide

N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide (PubChem CID 170069523) has the molecular formula C16H20BrClN2O4S and a molecular weight of 451.77 g/mol. Its IUPAC name is N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
PubChem CID170069523
Molecular FormulaC16H20BrClN2O4S
Molecular Weight451.77 g/mol
Exact Mass450.00
IUPAC NameN-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)COc2cc(Br)c(C)cc2Cl)CC1
InChIInChI=1S/C16H20BrClN2O4S/c1-3-25(22,23)19-12-4-6-20(7-5-12)16(21)10-24-15-9-13(17)11(2)8-14(15)18/h3,8-9,12,19H,1,4-7,10H2,2H3
InChIKeyOKSBNICJTZXFAN-UHFFFAOYSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(2-chloro-5-iodo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069508
4-chloro-5-[2-[4-(ethenylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]-N-ethyl-2-methylbenzamide
CID 170069559
N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069452
N-[1-[2-(2,4-dichloro-5-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 157238457
N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 71815890
2,4-dichloro-5-[2-[4-(ethenylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]-N-(2-hydroxyethyl)benzamide
CID 123750889
N-[1-[2-(4-chloro-5-methoxy-2-methylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 123618131
2,4-dichloro-5-[2-[4-(methanesulfonamido)piperidin-1-yl]-2-oxoethoxy]benzamide
CID 138580411
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-4-(dimethylsulfamoylamino)piperidine
CID 108565003
N-(4,5-dichloro-2-methylphenyl)-2-[4-(ethenylsulfonylamino)piperidin-1-yl]acetamide
CID 123261379
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]ethenesulfonamide
CID 149101841

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The IUPAC name of N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide (CID 170069523) is N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide.
What is the SMILES notation for N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The canonical SMILES for N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide is C=CS(=O)(=O)NC1CCN(C(=O)COc2cc(Br)c(C)cc2Cl)CC1.
What is the InChIKey of N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The InChIKey is OKSBNICJTZXFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2O4S/c1-3-25(22,23)19-12-4-6-20(7-5-12)16(21)10-24-15-9-13(17)11(2)8-14(15)18/h3,8-9,12,19H,1,4-7,10H2,2H3.
What are the key properties of N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide has a molecular weight of 451.77 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 170069523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).