methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate

C22H19ClFN3O5S — CID 90088546

IUPACmethyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(NC(=O)c3c(F)cccc3Cl)ccc2CN)cc1
InChIInChI=1S/C22H19ClFN3O5S/c1-32-22(29)13-6-9-16(10-7-13)33(30,31)27-19-11-15(8-5-14(19)12-25)26-21(28)20-17(23)3-2-4-18(20)24/h2-11,27H,12,25H2,1H3,(H,26,28)
InChIKeyMWEJLQNNHOVXSX-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.78
Rot. Bonds7

About methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate

methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate (PubChem CID 90088546) has the molecular formula C22H19ClFN3O5S and a molecular weight of 491.93 g/mol. Its IUPAC name is methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate
PubChem CID90088546
Molecular FormulaC22H19ClFN3O5S
Molecular Weight491.93 g/mol
Exact Mass491.07
IUPAC Namemethyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Nc2cc(NC(=O)c3c(F)cccc3Cl)ccc2CN)cc1
InChIInChI=1S/C22H19ClFN3O5S/c1-32-22(29)13-6-9-16(10-7-13)33(30,31)27-19-11-15(8-5-14(19)12-25)26-21(28)20-17(23)3-2-4-18(20)24/h2-11,27H,12,25H2,1H3,(H,26,28)
InChIKeyMWEJLQNNHOVXSX-UHFFFAOYSA-N
XLogP3.78
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

N-[4-(aminomethyl)-3-[(3,5-dichlorophenyl)sulfonylamino]phenyl]-2-chloro-6-fluorobenzamide
CID 90088421
methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
CID 112988576
2-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-6-fluorobenzamide
CID 36717455
2-chloro-6-fluoro-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 2811607
N-[4-(aminomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 28754405
methyl 4-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 43000828
4-[[2-chloro-6-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 12017243
2-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 26522627
2-chloro-5-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]benzamide
CID 36525049
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
ethyl 4-[[2-[(2-chloro-6-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 113000785
3-[(2-chloro-6-fluorobenzoyl)amino]benzoyl chloride
CID 23150024

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate (CID 90088546) is methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2cc(NC(=O)c3c(F)cccc3Cl)ccc2CN)cc1.
What is the InChIKey of methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate?
The InChIKey is MWEJLQNNHOVXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O5S/c1-32-22(29)13-6-9-16(10-7-13)33(30,31)27-19-11-15(8-5-14(19)12-25)26-21(28)20-17(23)3-2-4-18(20)24/h2-11,27H,12,25H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate?
methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate has a molecular weight of 491.93 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 90088546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).