2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C23H24ClN3O3S — CID 55959590

IUPAC2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C23H24ClN3O3S/c1-4-16-8-7-9-17(14-16)25-21(28)15-27(2)23(30)20(12-13-31-3)26-22(29)18-10-5-6-11-19(18)24/h1,5-11,14,20H,12-13,15H2,2-3H3,(H,25,28)(H,26,29)
InChIKeyPKNVKTJWGYSKLR-UHFFFAOYSA-N
MW457.98 g/mol
LogP3.27
Rot. Bonds9

About 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55959590) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55959590
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C23H24ClN3O3S/c1-4-16-8-7-9-17(14-16)25-21(28)15-27(2)23(30)20(12-13-31-3)26-22(29)18-10-5-6-11-19(18)24/h1,5-11,14,20H,12-13,15H2,2-3H3,(H,25,28)(H,26,29)
InChIKeyPKNVKTJWGYSKLR-UHFFFAOYSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 167968071
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42905370
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793414
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179
2-chloro-N-[1-[methyl(3-phenylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55710317
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55603428
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
2-chloro-N-[1-[ethyl(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78796120
2-[(2-benzamido-4-methylsulfanylbutanoyl)-methylamino]acetic acid
CID 119171954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55959590) is 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is C#Cc1cccc(NC(=O)CN(C)C(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PKNVKTJWGYSKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-4-16-8-7-9-17(14-16)25-21(28)15-27(2)23(30)20(12-13-31-3)26-22(29)18-10-5-6-11-19(18)24/h1,5-11,14,20H,12-13,15H2,2-3H3,(H,25,28)(H,26,29).
What are the key properties of 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 457.98 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55959590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).