N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

C21H24Cl2N2O2S — CID 18903104

IUPACN-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-5-9-20(26)24-15-7-6-8-16(13-15)28-19(4-2)21(27)25-18-11-10-14(22)12-17(18)23/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyONAHZDPFZDJSMS-UHFFFAOYSA-N
MW439.41 g/mol
LogP6.63
Rot. Bonds9

About N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18903104) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
PubChem CID18903104
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC NameN-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H24Cl2N2O2S/c1-3-5-9-20(26)24-15-7-6-8-16(13-15)28-19(4-2)21(27)25-18-11-10-14(22)12-17(18)23/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyONAHZDPFZDJSMS-UHFFFAOYSA-N
XLogP6.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903134
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
N-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903118
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
CID 19317273
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)butanamide
CID 18901086
N-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903161
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18912826
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907417
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methoxyphenyl)butanamide
CID 18901133

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (CID 18903104) is N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is ONAHZDPFZDJSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-3-5-9-20(26)24-15-7-6-8-16(13-15)28-19(4-2)21(27)25-18-11-10-14(22)12-17(18)23/h6-8,10-13,19H,3-5,9H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 439.41 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18903104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).