methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate

C18H19FN2O6S — CID 9275578

IUPACmethyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H19FN2O6S/c1-11-6-7-14(9-15(11)19)28(25,26)21-13-5-3-4-12(8-13)17(23)20-16(10-22)18(24)27-2/h3-9,16,21-22H,10H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyWWQQJCLQXXFLHP-INIZCTEOSA-N
MW410.42 g/mol
LogP1.20
Rot. Bonds7

About methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate (PubChem CID 9275578) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate
PubChem CID9275578
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Namemethyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H19FN2O6S/c1-11-6-7-14(9-15(11)19)28(25,26)21-13-5-3-4-12(8-13)17(23)20-16(10-22)18(24)27-2/h3-9,16,21-22H,10H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyWWQQJCLQXXFLHP-INIZCTEOSA-N
XLogP1.20
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[3-[(3-chlorophenyl)sulfamoyl]benzoyl]amino]-3-hydroxypropanoate
CID 9277457
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-methoxypropyl)benzamide
CID 26593247
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 9412516
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 9416278
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)benzamide
CID 78794508
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33033434
N-(2,3-dimethylphenyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 9342427
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 27760804
N-(2-ethyl-6-methylphenyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 112770785
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 25335599
N-[4-(ethylcarbamoyl)phenyl]-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 55816215
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 46591499

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate (CID 9275578) is methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c(F)c2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate?
The InChIKey is WWQQJCLQXXFLHP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-11-6-7-14(9-15(11)19)28(25,26)21-13-5-3-4-12(8-13)17(23)20-16(10-22)18(24)27-2/h3-9,16,21-22H,10H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 410.42 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9275578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).