methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate

C23H20ClN3O7S — CID 69318790

IUPACmethyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C(N)=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20ClN3O7S/c1-34-23(29)17-9-7-15(8-10-17)14-26(21(22(25)28)16-5-3-2-4-6-16)35(32,33)18-11-12-19(24)20(13-18)27(30)31/h2-13,21H,14H2,1H3,(H2,25,28)
InChIKeyWKKWRHTUMDKQCR-UHFFFAOYSA-N
MW517.95 g/mol
LogP3.45
Rot. Bonds9

About methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate

methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 69318790) has the molecular formula C23H20ClN3O7S and a molecular weight of 517.95 g/mol. Its IUPAC name is methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID69318790
Molecular FormulaC23H20ClN3O7S
Molecular Weight517.95 g/mol
Exact Mass517.07
IUPAC Namemethyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C(N)=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H20ClN3O7S/c1-34-23(29)17-9-7-15(8-10-17)14-26(21(22(25)28)16-5-3-2-4-6-16)35(32,33)18-11-12-19(24)20(13-18)27(30)31/h2-13,21H,14H2,1H3,(H2,25,28)
InChIKeyWKKWRHTUMDKQCR-UHFFFAOYSA-N
XLogP3.45
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetamide
CID 21075502
methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-bromo-2-methylphenyl)sulfonylamino]methyl]benzoate
CID 69323057
methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
CID 46633491
2-[(4-chlorophenyl)sulfonyl-[(3,5-dimethylphenyl)methyl]amino]-2-phenylacetamide
CID 21075494
3-[[(2-amino-2-oxo-1-phenylethyl)-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 21075529
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(2-methyltetrazol-5-yl)phenyl]methyl]amino]-2-phenylacetamide
CID 11620236
2-[(4-chlorophenyl)sulfonyl-[[3-(difluoromethoxy)phenyl]methyl]amino]-2-phenylacetamide
CID 21075497
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 4663322
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
CID 133462537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate (CID 69318790) is methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(C(C(N)=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is WKKWRHTUMDKQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O7S/c1-34-23(29)17-9-7-15(8-10-17)14-26(21(22(25)28)16-5-3-2-4-6-16)35(32,33)18-11-12-19(24)20(13-18)27(30)31/h2-13,21H,14H2,1H3,(H2,25,28).
What are the key properties of methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate?
methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 517.95 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 69318790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).