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

C24H31N3O6S — CID 55926774

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-15(2)22(26-23(29)18-9-7-8-16(3)12-18)24(30)33-14-21(28)25-19-11-10-17(4)20(13-19)34(31,32)27(5)6/h7-13,15,22H,14H2,1-6H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyGRHAGZQWDHDURX-QFIPXVFZSA-N
MW489.59 g/mol
LogP2.49
Rot. Bonds9

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

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55926774) 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] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55926774
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-15(2)22(26-23(29)18-9-7-8-16(3)12-18)24(30)33-14-21(28)25-19-11-10-17(4)20(13-19)34(31,32)27(5)6/h7-13,15,22H,14H2,1-6H3,(H,25,28)(H,26,29)/t22-/m0/s1
InChIKeyGRHAGZQWDHDURX-QFIPXVFZSA-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] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305613
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925771
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55941699
N-[1-[3-(diethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3430865
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 16530183
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55366879
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55926774) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)C(C)C)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is GRHAGZQWDHDURX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-15(2)22(26-23(29)18-9-7-8-16(3)12-18)24(30)33-14-21(28)25-19-11-10-17(4)20(13-19)34(31,32)27(5)6/h7-13,15,22H,14H2,1-6H3,(H,25,28)(H,26,29)/t22-/m0/s1.
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-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] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55926774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).