N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C21H27N3O4S — CID 55343497

IUPACN-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-14(2)19(23-20(25)16-11-9-15(3)10-12-16)21(26)22-17-7-6-8-18(13-17)29(27,28)24(4)5/h6-14,19H,1-5H3,(H,22,26)(H,23,25)
InChIKeyWUUHTYBXOBKZFQ-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.64
Rot. Bonds7

About N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55343497) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55343497
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C(C)C)cc1
InChIInChI=1S/C21H27N3O4S/c1-14(2)19(23-20(25)16-11-9-15(3)10-12-16)21(26)22-17-7-6-8-18(13-17)29(27,28)24(4)5/h6-14,19H,1-5H3,(H,22,26)(H,23,25)
InChIKeyWUUHTYBXOBKZFQ-UHFFFAOYSA-N
XLogP2.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26917326
N-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 18163583
N-[1-(3-iodoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 112789190
4-chloro-N-[3-methyl-1-(3-methylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 55416259
N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55935471
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517487
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-methylphenoxy)propanamide
CID 18146312
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24635519
N-[3-(dimethylsulfamoyl)phenyl]-4-methylsulfonylbenzamide
CID 9093665
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
N,N-dimethyl-3-[[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]amino]carbamoyl]benzenesulfonamide
CID 24536143

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55343497) is N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C(C)C)cc1.
What is the InChIKey of N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is WUUHTYBXOBKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(2)19(23-20(25)16-11-9-15(3)10-12-16)21(26)22-17-7-6-8-18(13-17)29(27,28)24(4)5/h6-14,19H,1-5H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 417.53 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55343497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).