[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate

C21H25ClN2O5S — CID 2510482

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-5-24(6-2)30(27,28)19-13-16(9-12-18(19)22)21(26)29-15(4)20(25)23-17-10-7-14(3)8-11-17/h7-13,15H,5-6H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyRTZUWYFGIPYWCG-HNNXBMFYSA-N
MW452.96 g/mol
LogP3.86
Rot. Bonds8

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 2510482) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID2510482
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-5-24(6-2)30(27,28)19-13-16(9-12-18(19)22)21(26)29-15(4)20(25)23-17-10-7-14(3)8-11-17/h7-13,15H,5-6H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyRTZUWYFGIPYWCG-HNNXBMFYSA-N
XLogP3.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 46620382
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CID 2637819
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316037
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738655
[(2R)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823667
methyl 5-[2-[4-chloro-3-(diethylsulfamoyl)benzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16521881
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55312051
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(4-methoxyphenoxy)propanamide
CID 55504436
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 2510482) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)ccc1Cl.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is RTZUWYFGIPYWCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-5-24(6-2)30(27,28)19-13-16(9-12-18(19)22)21(26)29-15(4)20(25)23-17-10-7-14(3)8-11-17/h7-13,15H,5-6H2,1-4H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 452.96 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2510482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).