N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide

C27H29ClN2O4S — CID 118461748

IUPACN-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide
SMILESCCS(=O)c1ccc(CC(=O)Nc2ccc(OC(C)(C)C(=O)N(C)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-5-35(33)24-16-6-19(7-17-24)18-25(31)29-21-10-14-23(15-11-21)34-27(2,3)26(32)30(4)22-12-8-20(28)9-13-22/h6-17H,5,18H2,1-4H3,(H,29,31)
InChIKeyREVUQYOZZIBPGQ-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.47
Rot. Bonds9

About N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide

N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide (PubChem CID 118461748) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide
PubChem CID118461748
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC NameN-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide
SMILESCCS(=O)c1ccc(CC(=O)Nc2ccc(OC(C)(C)C(=O)N(C)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C27H29ClN2O4S/c1-5-35(33)24-16-6-19(7-17-24)18-25(31)29-21-10-14-23(15-11-21)34-27(2,3)26(32)30(4)22-12-8-20(28)9-13-22/h6-17H,5,18H2,1-4H3,(H,29,31)
InChIKeyREVUQYOZZIBPGQ-UHFFFAOYSA-N
XLogP5.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
2-(4-chlorophenoxy)-N-(4-ethylphenyl)-2-methylpropanamide
CID 887329
N-[4-[butyl(methyl)amino]phenyl]-2-(4-chlorophenyl)acetamide
CID 112985317
N-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetamide
CID 100788537
N-(4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 110437429
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762659
2-(4-chlorophenoxy)-N,2-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 4820759
N-[4-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-oxoethyl]phenyl]-N,2,2-trimethylpropanamide
CID 118395867
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123763842
N-[4-(4-bromophenoxy)phenyl]-2-(4-chlorophenyl)acetamide
CID 4575386
2-[4-[acetyl(methyl)amino]phenyl]-N-[4-(diethylamino)phenyl]acetamide
CID 110674963

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide (CID 118461748) is N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide is CCS(=O)c1ccc(CC(=O)Nc2ccc(OC(C)(C)C(=O)N(C)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide?
The InChIKey is REVUQYOZZIBPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-5-35(33)24-16-6-19(7-17-24)18-25(31)29-21-10-14-23(15-11-21)34-27(2,3)26(32)30(4)22-12-8-20(28)9-13-22/h6-17H,5,18H2,1-4H3,(H,29,31).
What are the key properties of N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide?
N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide has a molecular weight of 513.06 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[[2-(4-ethylsulfinylphenyl)acetyl]amino]phenoxy]-N,2-dimethylpropanamide is sourced from PubChem (CID 118461748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).