methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate

C16H23ClN2O5S — CID 3781843

IUPACmethyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H23ClN2O5S/c1-10(2)7-14(16(21)24-4)19-15(20)9-18-25(22,23)12-6-5-11(3)13(17)8-12/h5-6,8,10,14,18H,7,9H2,1-4H3,(H,19,20)
InChIKeyZBUXLVGYJDNKDM-UHFFFAOYSA-N
MW390.89 g/mol
LogP1.63
Rot. Bonds8

About methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate (PubChem CID 3781843) has the molecular formula C16H23ClN2O5S and a molecular weight of 390.89 g/mol. Its IUPAC name is methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
PubChem CID3781843
Molecular FormulaC16H23ClN2O5S
Molecular Weight390.89 g/mol
Exact Mass390.10
IUPAC Namemethyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H23ClN2O5S/c1-10(2)7-14(16(21)24-4)19-15(20)9-18-25(22,23)12-6-5-11(3)13(17)8-12/h5-6,8,10,14,18H,7,9H2,1-4H3,(H,19,20)
InChIKeyZBUXLVGYJDNKDM-UHFFFAOYSA-N
XLogP1.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 74226102
methyl 4-methyl-2-[[2-[(4-propylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 3563326
methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3513146
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3298389
N-(3-chloro-4-methylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112998194
butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate
CID 3376681
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 49244513
methyl 3-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3476036
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate (CID 3781843) is methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The InChIKey is ZBUXLVGYJDNKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S/c1-10(2)7-14(16(21)24-4)19-15(20)9-18-25(22,23)12-6-5-11(3)13(17)8-12/h5-6,8,10,14,18H,7,9H2,1-4H3,(H,19,20).
What are the key properties of methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate has a molecular weight of 390.89 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 3781843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).