[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C21H26N2O5S — CID 2603643

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-15(2)16-6-10-18(11-7-16)22-20(24)14-28-21(25)17-8-12-19(13-9-17)29(26,27)23(3)4/h6-13,15H,5,14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyMTQKLPDIEIEPBB-HNNXBMFYSA-N
MW418.52 g/mol
LogP3.25
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 2603643) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID2603643
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-15(2)16-6-10-18(11-7-16)22-20(24)14-28-21(25)17-8-12-19(13-9-17)29(26,27)23(3)4/h6-13,15H,5,14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyMTQKLPDIEIEPBB-HNNXBMFYSA-N
XLogP3.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514566
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2115425
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 9271718
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811085
[2-(2-ethylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448392
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501429
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602452

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 2603643) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is MTQKLPDIEIEPBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-15(2)16-6-10-18(11-7-16)22-20(24)14-28-21(25)17-8-12-19(13-9-17)29(26,27)23(3)4/h6-13,15H,5,14H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2603643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).