N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide

C17H22Cl2N2O4S — CID 71815890

IUPACN-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2CC)CC1
InChIInChI=1S/C17H22Cl2N2O4S/c1-3-12-9-14(18)15(19)10-16(12)25-11-17(22)21-7-5-13(6-8-21)20-26(23,24)4-2/h4,9-10,13,20H,2-3,5-8,11H2,1H3
InChIKeyWHQDJMXRVSZBNL-UHFFFAOYSA-N
MW421.35 g/mol
LogP2.99
Rot. Bonds7

About N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide

N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide (PubChem CID 71815890) has the molecular formula C17H22Cl2N2O4S and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
PubChem CID71815890
Molecular FormulaC17H22Cl2N2O4S
Molecular Weight421.35 g/mol
Exact Mass420.07
IUPAC NameN-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2CC)CC1
InChIInChI=1S/C17H22Cl2N2O4S/c1-3-12-9-14(18)15(19)10-16(12)25-11-17(22)21-7-5-13(6-8-21)20-26(23,24)4-2/h4,9-10,13,20H,2-3,5-8,11H2,1H3
InChIKeyWHQDJMXRVSZBNL-UHFFFAOYSA-N
XLogP2.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(2,4-dichloro-5-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 157238457
N-[1-[2-(2-chloro-5-iodo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069508
N-[1-[2-(5-bromo-2-chloro-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069523
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
2,4-dichloro-5-[2-[4-(ethenylsulfonylamino)piperidin-1-yl]-2-oxoethoxy]-N-(2-hydroxyethyl)benzamide
CID 123750889
1-[4-(methylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 119563145
N-[1-[2-(4-chloro-5-methoxy-2-methylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 123618131
N-[1-[3-(2,4-dichlorophenyl)propanoyl]piperidin-4-yl]ethenesulfonamide
CID 149101841
N-[1-[2-(2-chlorophenoxy)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 34355028
2,4-dichloro-5-[2-[4-(methanesulfonamido)piperidin-1-yl]-2-oxoethoxy]benzamide
CID 138580411
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119624635

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The IUPAC name of N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide (CID 71815890) is N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide.
What is the SMILES notation for N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The canonical SMILES for N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide is C=CS(=O)(=O)NC1CCN(C(=O)COc2cc(Cl)c(Cl)cc2CC)CC1.
What is the InChIKey of N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
The InChIKey is WHQDJMXRVSZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O4S/c1-3-12-9-14(18)15(19)10-16(12)25-11-17(22)21-7-5-13(6-8-21)20-26(23,24)4-2/h4,9-10,13,20H,2-3,5-8,11H2,1H3.
What are the key properties of N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide?
N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide has a molecular weight of 421.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4,5-dichloro-2-ethylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide is sourced from PubChem (CID 71815890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).