methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate

C24H23ClN2O6S — CID 126387998

IUPACmethyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C24H23ClN2O6S/c1-16(17-8-4-3-5-9-17)27-34(30,31)18-12-13-22(20(25)14-18)33-15-23(28)26-21-11-7-6-10-19(21)24(29)32-2/h3-14,16,27H,15H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyUVVAESMNGAQTKR-INIZCTEOSA-N
MW502.98 g/mol
LogP4.18
Rot. Bonds9

About methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate

methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate (PubChem CID 126387998) has the molecular formula C24H23ClN2O6S and a molecular weight of 502.98 g/mol. Its IUPAC name is methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate
PubChem CID126387998
Molecular FormulaC24H23ClN2O6S
Molecular Weight502.98 g/mol
Exact Mass502.10
IUPAC Namemethyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl
InChIInChI=1S/C24H23ClN2O6S/c1-16(17-8-4-3-5-9-17)27-34(30,31)18-12-13-22(20(25)14-18)33-15-23(28)26-21-11-7-6-10-19(21)24(29)32-2/h3-14,16,27H,15H2,1-2H3,(H,26,28)/t16-/m0/s1
InChIKeyUVVAESMNGAQTKR-INIZCTEOSA-N
XLogP4.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-chloro-4-(1-phenylethylsulfamoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 3457856
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-(2-phenoxyphenyl)acetamide
CID 124554917
methyl 2-[[2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 126150965
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-(2-methoxy-5-methylphenyl)acetamide
CID 124549037
2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1R)-1-phenylethyl]acetamide
CID 124550737
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 124550738
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-(3,4-dichlorophenyl)acetamide
CID 126393256
N-tert-butyl-2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126381951
2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 124550833
2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]-N-(3-methoxyphenyl)acetamide
CID 124551001
methyl 2-[[2-[2-methyl-4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]benzoate
CID 2230108
4-[[2-[2-chloro-4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzamide
CID 40975726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate (CID 126387998) is methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl.
What is the InChIKey of methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is UVVAESMNGAQTKR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23ClN2O6S/c1-16(17-8-4-3-5-9-17)27-34(30,31)18-12-13-22(20(25)14-18)33-15-23(28)26-21-11-7-6-10-19(21)24(29)32-2/h3-14,16,27H,15H2,1-2H3,(H,26,28)/t16-/m0/s1.
What are the key properties of methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate?
methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 502.98 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-chloro-4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 126387998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).