methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate

C17H19N3O5S — CID 164613918

IUPACmethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H19N3O5S/c1-25-17(22)13-4-6-14(7-5-13)19-11-16(21)20-10-12-2-8-15(9-3-12)26(18,23)24/h2-9,19H,10-11H2,1H3,(H,20,21)(H2,18,23,24)
InChIKeyADCQXLGQCAVTEL-UHFFFAOYSA-N
MW377.42 g/mol
LogP0.85
Rot. Bonds7

About methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate

methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate (PubChem CID 164613918) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
PubChem CID164613918
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Namemethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H19N3O5S/c1-25-17(22)13-4-6-14(7-5-13)19-11-16(21)20-10-12-2-8-15(9-3-12)26(18,23)24/h2-9,19H,10-11H2,1H3,(H,20,21)(H2,18,23,24)
InChIKeyADCQXLGQCAVTEL-UHFFFAOYSA-N
XLogP0.85
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11235150
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CID 137349318
benzyl N-[4-[[4-[(2R)-2-(hydroxycarbamoyl)pyrrolidin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
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4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
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Butyl 4-{[{[2-(dimethylamino)ethyl]amino}(oxo)acetyl]amino}benzoate
CID 1915327
Methyl 4-[[2-[cyclohexyl(ethyl)amino]acetyl]amino]benzoate
CID 2338850
methyl 4-[(N-phenylglycyl)amino]benzoate
CID 2969765
Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
CID 4234809
Methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate
CID 4991943
4-[2-(4-Phenyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 600165
4-[2-(4-o-Tolyl-piperazin-1-yl)-acetylamino]-benzoic acid methyl ester
CID 605044
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate (CID 164613918) is methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
The InChIKey is ADCQXLGQCAVTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-25-17(22)13-4-6-14(7-5-13)19-11-16(21)20-10-12-2-8-15(9-3-12)26(18,23)24/h2-9,19H,10-11H2,1H3,(H,20,21)(H2,18,23,24).
What are the key properties of methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate has a molecular weight of 377.42 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate is sourced from PubChem (CID 164613918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).