[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C24H31N3O6S — CID 55305613

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)cc1
InChIInChI=1S/C24H31N3O6S/c1-15(2)22(26-23(29)18-10-7-16(3)8-11-18)24(30)33-14-21(28)25-19-12-9-17(4)20(13-19)34(31,32)27(5)6/h7-13,15,22H,14H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyAWCWURAABNVMNM-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.49
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 55305613) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID55305613
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)cc1
InChIInChI=1S/C24H31N3O6S/c1-15(2)22(26-23(29)18-10-7-16(3)8-11-18)24(30)33-14-21(28)25-19-12-9-17(4)20(13-19)34(31,32)27(5)6/h7-13,15,22H,14H2,1-6H3,(H,25,28)(H,26,29)
InChIKeyAWCWURAABNVMNM-UHFFFAOYSA-N
XLogP2.49
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926774
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925771
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4783320
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305619
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 24635519
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-methylphenoxy)acetamide
CID 26522302
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55366879
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590082
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7987092

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 55305613) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)cc1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is AWCWURAABNVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-15(2)22(26-23(29)18-10-7-16(3)8-11-18)24(30)33-14-21(28)25-19-12-9-17(4)20(13-19)34(31,32)27(5)6/h7-13,15,22H,14H2,1-6H3,(H,25,28)(H,26,29).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 489.59 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55305613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).