4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate

C17H16ClN2O6S- — CID 2200833

IUPAC4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate
SMILESCc1cc(Cl)c(S(=O)(=O)NCc2ccc(C(=O)[O-])cc2)cc1OCC(N)=O
InChIInChI=1S/C17H17ClN2O6S/c1-10-6-13(18)15(7-14(10)26-9-16(19)21)27(24,25)20-8-11-2-4-12(5-3-11)17(22)23/h2-7,20H,8-9H2,1H3,(H2,19,21)(H,22,23)/p-1
InChIKeyZATPPEBXJKUXCS-UHFFFAOYSA-M
MW411.84 g/mol
LogP0.35
Rot. Bonds8

About 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate

4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate (PubChem CID 2200833) has the molecular formula C17H16ClN2O6S- and a molecular weight of 411.84 g/mol. Its IUPAC name is 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate
PubChem CID2200833
Molecular FormulaC17H16ClN2O6S-
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC Name4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate
SMILESCc1cc(Cl)c(S(=O)(=O)NCc2ccc(C(=O)[O-])cc2)cc1OCC(N)=O
InChIInChI=1S/C17H17ClN2O6S/c1-10-6-13(18)15(7-14(10)26-9-16(19)21)27(24,25)20-8-11-2-4-12(5-3-11)17(22)23/h2-7,20H,8-9H2,1H3,(H2,19,21)(H,22,23)/p-1
InChIKeyZATPPEBXJKUXCS-UHFFFAOYSA-M
XLogP0.35
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate with MolForge

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Related Compounds

2-[4-chloro-2-methyl-5-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 992284
2-[4-chloro-2-methyl-5-(phenylsulfamoyl)phenoxy]acetamide
CID 992279
2-[4-chloro-2-methyl-5-(pyridin-2-ylsulfamoyl)phenoxy]acetamide
CID 992277
2-(4-chloro-2-methyl-5-piperidin-1-ylsulfonylphenoxy)acetamide
CID 976547
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoate
CID 4157565
2,4-dichloro-5-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 2119292
2,4-dichloro-5-methyl-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 25041194
3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160178
3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
3-(benzylsulfamoyl)-4-chloro-N-methoxybenzamide
CID 52563097
4-[[2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetyl]amino]benzamide
CID 126393732
2-(5-chloro-2-methylphenoxy)acetamide
CID 65439903

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate?
The IUPAC name of 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate (CID 2200833) is 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate.
What is the SMILES notation for 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate?
The canonical SMILES for 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate is Cc1cc(Cl)c(S(=O)(=O)NCc2ccc(C(=O)[O-])cc2)cc1OCC(N)=O.
What is the InChIKey of 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate?
The InChIKey is ZATPPEBXJKUXCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClN2O6S/c1-10-6-13(18)15(7-14(10)26-9-16(19)21)27(24,25)20-8-11-2-4-12(5-3-11)17(22)23/h2-7,20H,8-9H2,1H3,(H2,19,21)(H,22,23)/p-1.
What are the key properties of 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate?
4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate has a molecular weight of 411.84 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(2-amino-2-oxoethoxy)-2-chloro-4-methylphenyl]sulfonylamino]methyl]benzoate is sourced from PubChem (CID 2200833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).