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

C21H24Cl2N2O3S — CID 43035426

IUPAC2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C21H24Cl2N2O3S/c1-25(11-12-28-16-7-5-6-15(22)14-16)21(27)19(10-13-29-2)24-20(26)17-8-3-4-9-18(17)23/h3-9,14,19H,10-13H2,1-2H3,(H,24,26)
InChIKeySAARGQPSHFWDEG-UHFFFAOYSA-N
MW455.41 g/mol
LogP4.38
Rot. Bonds10

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

2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 43035426) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID43035426
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)CCOc1cccc(Cl)c1
InChIInChI=1S/C21H24Cl2N2O3S/c1-25(11-12-28-16-7-5-6-15(22)14-16)21(27)19(10-13-29-2)24-20(26)17-8-3-4-9-18(17)23/h3-9,14,19H,10-13H2,1-2H3,(H,24,26)
InChIKeySAARGQPSHFWDEG-UHFFFAOYSA-N
XLogP4.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[1-[2-(2-methoxyphenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55948560
2-chloro-N-[1-[methyl(3-phenylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55710317
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55749186
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43010179
3-chloro-N-[2-(3-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 55110390
2-bromo-N-[1-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46637868
2-chloro-N-[1-[ethyl(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78796120
2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55603428
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
2-chloro-N-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55959590
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42905370

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 43035426) is 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)CCOc1cccc(Cl)c1.
What is the InChIKey of 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SAARGQPSHFWDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-25(11-12-28-16-7-5-6-15(22)14-16)21(27)19(10-13-29-2)24-20(26)17-8-3-4-9-18(17)23/h3-9,14,19H,10-13H2,1-2H3,(H,24,26).
What are the key properties of 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 455.41 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43035426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).