methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

C18H19ClN2O5S — CID 2235771

IUPACmethyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-3-21(27(24,25)14-10-8-13(19)9-11-14)12-17(22)20-16-7-5-4-6-15(16)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyZYFFIGCOPUFPJX-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.78
Rot. Bonds7

About methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate

methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (PubChem CID 2235771) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
PubChem CID2235771
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Namemethyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
SMILESCCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-3-21(27(24,25)14-10-8-13(19)9-11-14)12-17(22)20-16-7-5-4-6-15(16)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22)
InChIKeyZYFFIGCOPUFPJX-UHFFFAOYSA-N
XLogP2.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126061698
methyl 2-[[2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate
CID 45371987
2-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-(2-fluorophenyl)acetamide
CID 2985166
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(2,5-difluorophenyl)acetamide
CID 28547200
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30172009
N-(2-benzoyl-4-chlorophenyl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 45372698
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
N-(2-benzoyl-4-chlorophenyl)-2-[(4-bromophenyl)sulfonyl-ethylamino]acetamide
CID 45372673
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 4593539
methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
CID 92645730
2-[benzenesulfonyl(ethyl)amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 2228879
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate (CID 2235771) is methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is CCN(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
The InChIKey is ZYFFIGCOPUFPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-3-21(27(24,25)14-10-8-13(19)9-11-14)12-17(22)20-16-7-5-4-6-15(16)18(23)26-2/h4-11H,3,12H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate?
methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate has a molecular weight of 410.88 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2235771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).