2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H20ClN3O2S — CID 55387910

IUPAC2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-27-13-11-18(24-19(25)16-4-2-3-5-17(16)21)20(26)23-15-8-6-14(7-9-15)10-12-22/h2-9,18H,10-11,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyMXAHJUJOLKNVDA-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.90
Rot. Bonds8

About 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55387910) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55387910
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC Name2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H20ClN3O2S/c1-27-13-11-18(24-19(25)16-4-2-3-5-17(16)21)20(26)23-15-8-6-14(7-9-15)10-12-22/h2-9,18H,10-11,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyMXAHJUJOLKNVDA-UHFFFAOYSA-N
XLogP3.90
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55971072
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46520957
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
2-chloro-N-[(2R)-4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2463723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55387910) is 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is MXAHJUJOLKNVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-27-13-11-18(24-19(25)16-4-2-3-5-17(16)21)20(26)23-15-8-6-14(7-9-15)10-12-22/h2-9,18H,10-11,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 401.92 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55387910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).