methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate

C16H15N3O7S — CID 46627936

IUPACmethyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N3O7S/c1-26-15(20)10-17-16(21)11-2-4-12(5-3-11)18-27(24,25)14-8-6-13(7-9-14)19(22)23/h2-9,18H,10H2,1H3,(H,17,21)
InChIKeyNMNVJTXSJCUZBL-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.30
Rot. Bonds7

About methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate

methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate (PubChem CID 46627936) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate
PubChem CID46627936
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Namemethyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N3O7S/c1-26-15(20)10-17-16(21)11-2-4-12(5-3-11)18-27(24,25)14-8-6-13(7-9-14)19(22)23/h2-9,18H,10H2,1H3,(H,17,21)
InChIKeyNMNVJTXSJCUZBL-UHFFFAOYSA-N
XLogP1.30
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
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

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
methyl 4-[[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]sulfamoyl]benzoate
CID 55901947
methyl 2-[[4-[[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylamino]benzoyl]amino]acetate
CID 55638896
methyl 2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 8840841
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946421
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate (CID 46627936) is methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate?
The InChIKey is NMNVJTXSJCUZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-26-15(20)10-17-16(21)11-2-4-12(5-3-11)18-27(24,25)14-8-6-13(7-9-14)19(22)23/h2-9,18H,10H2,1H3,(H,17,21).
What are the key properties of methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate?
methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate has a molecular weight of 393.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-nitrophenyl)sulfonylamino]benzoyl]amino]acetate is sourced from PubChem (CID 46627936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).