[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C21H26N2O5S — CID 9271718

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-19(16-8-6-15(2)7-9-16)22-20(24)14-28-21(25)17-10-12-18(13-11-17)29(26,27)23(3)4/h6-13,19H,5,14H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyUJCXYRPLYHLDGZ-IBGZPJMESA-N
MW418.52 g/mol
LogP2.67
Rot. Bonds8

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 9271718) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID9271718
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-19(16-8-6-15(2)7-9-16)22-20(24)14-28-21(25)17-10-12-18(13-11-17)29(26,27)23(3)4/h6-13,19H,5,14H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeyUJCXYRPLYHLDGZ-IBGZPJMESA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985503
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603643
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204101
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768633
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715119
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602452
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013124

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 9271718) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is UJCXYRPLYHLDGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-19(16-8-6-15(2)7-9-16)22-20(24)14-28-21(25)17-10-12-18(13-11-17)29(26,27)23(3)4/h6-13,19H,5,14H2,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 9271718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).