N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C21H26N2O4S — CID 42021580

IUPACN-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)[C@H](NC(=O)c2cccc(C)c2)C(C)C)cc1
InChIInChI=1S/C21H26N2O4S/c1-5-28(26,27)18-11-9-17(10-12-18)22-21(25)19(14(2)3)23-20(24)16-8-6-7-15(4)13-16/h6-14,19H,5H2,1-4H3,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKeyXLLOOHDICSXXFP-LJQANCHMSA-N
MW402.52 g/mol
LogP3.18
Rot. Bonds7

About N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 42021580) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID42021580
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)[C@H](NC(=O)c2cccc(C)c2)C(C)C)cc1
InChIInChI=1S/C21H26N2O4S/c1-5-28(26,27)18-11-9-17(10-12-18)22-21(25)19(14(2)3)23-20(24)16-8-6-7-15(4)13-16/h6-14,19H,5H2,1-4H3,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKeyXLLOOHDICSXXFP-LJQANCHMSA-N
XLogP3.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid
CID 120540979
N-[1-[3-(diethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3430865
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
CID 34168651
3-methyl-N-[3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 24686949
S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529844
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46553767
3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 30825059
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 42021580) is N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is CCS(=O)(=O)c1ccc(NC(=O)[C@H](NC(=O)c2cccc(C)c2)C(C)C)cc1.
What is the InChIKey of N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is XLLOOHDICSXXFP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-28(26,27)18-11-9-17(10-12-18)22-21(25)19(14(2)3)23-20(24)16-8-6-7-15(4)13-16/h6-14,19H,5H2,1-4H3,(H,22,25)(H,23,24)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 402.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 42021580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).