methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate

C21H25ClN2O5S — CID 25437819

IUPACmethyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H25ClN2O5S/c1-14(2)12-18(21(26)29-4)23-20(25)15-10-11-17(22)19(13-15)30(27,28)24(3)16-8-6-5-7-9-16/h5-11,13-14,18H,12H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyQFCDCWPIIWGKFO-GOSISDBHSA-N
MW452.96 g/mol
LogP3.48
Rot. Bonds8

About methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate

methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate (PubChem CID 25437819) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
PubChem CID25437819
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Namemethyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H25ClN2O5S/c1-14(2)12-18(21(26)29-4)23-20(25)15-10-11-17(22)19(13-15)30(27,28)24(3)16-8-6-5-7-9-16/h5-11,13-14,18H,12H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyQFCDCWPIIWGKFO-GOSISDBHSA-N
XLogP3.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]-4-methylpentanoate
CID 4825679
4-chloro-3-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568374
methyl (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 25484227
4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
(2R)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-4-methylpentanoic acid
CID 119364324
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
4-chloro-3-[methyl(phenyl)sulfamoyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 32986710
methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
CID 4807317
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
CID 31315997

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate (CID 25437819) is methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
The InChIKey is QFCDCWPIIWGKFO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-14(2)12-18(21(26)29-4)23-20(25)15-10-11-17(22)19(13-15)30(27,28)24(3)16-8-6-5-7-9-16/h5-11,13-14,18H,12H2,1-4H3,(H,23,25)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate?
methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate has a molecular weight of 452.96 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-chloro-3-[methyl(phenyl)sulfamoyl]benzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 25437819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).