N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide

C20H23ClN2O3S — CID 19631628

IUPACN-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-4-5-19(24)22-14-6-8-15(9-7-14)27-12-20(25)23-17-10-13(2)16(21)11-18(17)26-3/h6-11H,4-5,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyYKUYRKIEEHRWDV-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.13
Rot. Bonds8

About N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide

N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide (PubChem CID 19631628) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide
PubChem CID19631628
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC NameN-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1ccc(SCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1
InChIInChI=1S/C20H23ClN2O3S/c1-4-5-19(24)22-14-6-8-15(9-7-14)27-12-20(25)23-17-10-13(2)16(21)11-18(17)26-3/h6-11H,4-5,12H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyYKUYRKIEEHRWDV-UHFFFAOYSA-N
XLogP5.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23095274
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 4781884
3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 109036891
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893
3-(4-chloro-2-methoxy-5-methylanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 109039005
3-(4-chloro-2-methoxy-5-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041770
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088056

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide (CID 19631628) is N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1ccc(SCC(=O)Nc2cc(C)c(Cl)cc2OC)cc1.
What is the InChIKey of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The InChIKey is YKUYRKIEEHRWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-4-5-19(24)22-14-6-8-15(9-7-14)27-12-20(25)23-17-10-13(2)16(21)11-18(17)26-3/h6-11H,4-5,12H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide has a molecular weight of 406.94 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 19631628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).