methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate

C17H19N3O6S — CID 4854252

IUPACmethyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S/c1-11(2)19-27(24,25)14-7-8-15(16(10-14)20(22)23)18-13-6-4-5-12(9-13)17(21)26-3/h4-11,18-19H,1-3H3
InChIKeyJUSVCEQWBIDTKV-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.81
Rot. Bonds7

About methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate

methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate (PubChem CID 4854252) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
PubChem CID4854252
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Namemethyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S/c1-11(2)19-27(24,25)14-7-8-15(16(10-14)20(22)23)18-13-6-4-5-12(9-13)17(21)26-3/h4-11,18-19H,1-3H3
InChIKeyJUSVCEQWBIDTKV-UHFFFAOYSA-N
XLogP2.81
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.81
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

CID 89007903
CID 89007903
(3S)-3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]butanamide
CID 95776924
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
methyl 3-nitro-5-[[2-nitro-4-(phenylsulfamoyl)anilino]carbamoyl]benzoate
CID 4215032
decyl 3-(2,4-dinitroanilino)benzoate
CID 3094919
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9282070
N-(4-fluoro-3-nitrophenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26696750
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
3-N-(4-methylsulfonyl-2-nitrophenyl)-1-N-phenylbenzene-1,3-diamine
CID 9113113
4-[1-(2-methylphenyl)ethylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42927795

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate?
The IUPAC name of methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate (CID 4854252) is methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate.
What is the SMILES notation for methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate?
The canonical SMILES for methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate is COC(=O)c1cccc(Nc2ccc(S(=O)(=O)NC(C)C)cc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate?
The InChIKey is JUSVCEQWBIDTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-11(2)19-27(24,25)14-7-8-15(16(10-14)20(22)23)18-13-6-4-5-12(9-13)17(21)26-3/h4-11,18-19H,1-3H3.
What are the key properties of methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate?
methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate has a molecular weight of 393.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-nitro-4-(propan-2-ylsulfamoyl)anilino]benzoate is sourced from PubChem (CID 4854252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).