[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C22H24ClN3O6S — CID 43029839

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H24ClN3O6S/c1-15-3-6-18(13-20(15)23)24-21(28)14-32-22(29)17-4-7-19(8-5-17)33(30,31)26-11-9-25(10-12-26)16(2)27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyMKRBDHWNRYZHDE-UHFFFAOYSA-N
MW493.97 g/mol
LogP2.30
Rot. Bonds6

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 43029839) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID43029839
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)CC1
InChIInChI=1S/C22H24ClN3O6S/c1-15-3-6-18(13-20(15)23)24-21(28)14-32-22(29)17-4-7-19(8-5-17)33(30,31)26-11-9-25(10-12-26)16(2)27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyMKRBDHWNRYZHDE-UHFFFAOYSA-N
XLogP2.30
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 46518940
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811701
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30558416
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-chloro-5-(propanoylamino)phenyl]benzamide
CID 55799423

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 43029839) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)CC1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is MKRBDHWNRYZHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-15-3-6-18(13-20(15)23)24-21(28)14-32-22(29)17-4-7-19(8-5-17)33(30,31)26-11-9-25(10-12-26)16(2)27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 493.97 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 43029839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).