2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide

C19H20Cl2N2O2S2 — CID 55415925

IUPAC2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C19H20Cl2N2O2S2/c1-26-10-9-17(19(25)22-13-4-6-14(27-2)7-5-13)23-18(24)15-8-3-12(20)11-16(15)21/h3-8,11,17H,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyYIAFUPOJTFSIPQ-UHFFFAOYSA-N
MW443.42 g/mol
LogP5.21
Rot. Bonds8

About 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide (PubChem CID 55415925) has the molecular formula C19H20Cl2N2O2S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
PubChem CID55415925
Molecular FormulaC19H20Cl2N2O2S2
Molecular Weight443.42 g/mol
Exact Mass442.03
IUPAC Name2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C19H20Cl2N2O2S2/c1-26-10-9-17(19(25)22-13-4-6-14(27-2)7-5-13)23-18(24)15-8-3-12(20)11-16(15)21/h3-8,11,17H,9-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyYIAFUPOJTFSIPQ-UHFFFAOYSA-N
XLogP5.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(6-piperidin-1-yl-3-pyridinyl)amino]butan-2-yl]benzamide
CID 55496862
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide
CID 55636626
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
2,4-dichloro-N-[4-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 18205011
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112816319

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide (CID 55415925) is 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
The InChIKey is YIAFUPOJTFSIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S2/c1-26-10-9-17(19(25)22-13-4-6-14(27-2)7-5-13)23-18(24)15-8-3-12(20)11-16(15)21/h3-8,11,17H,9-10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide has a molecular weight of 443.42 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55415925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).