methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate

C15H13ClN4O7S — CID 19858112

IUPACmethyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate
SMILESCOC(=O)c1ccc(N(N[N+](=O)[O-])C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C15H13ClN4O7S/c1-27-15(22)9-2-5-11(6-3-9)19(18-20(23)24)14(21)10-4-7-12(16)13(8-10)28(17,25)26/h2-8,18H,1H3,(H2,17,25,26)
InChIKeyFPURJKZHWRHHAI-UHFFFAOYSA-N
MW428.81 g/mol
LogP1.12
Rot. Bonds6

About methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate

methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate (PubChem CID 19858112) has the molecular formula C15H13ClN4O7S and a molecular weight of 428.81 g/mol. Its IUPAC name is methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate
PubChem CID19858112
Molecular FormulaC15H13ClN4O7S
Molecular Weight428.81 g/mol
Exact Mass428.02
IUPAC Namemethyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate
SMILESCOC(=O)c1ccc(N(N[N+](=O)[O-])C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C15H13ClN4O7S/c1-27-15(22)9-2-5-11(6-3-9)19(18-20(23)24)14(21)10-4-7-12(16)13(8-10)28(17,25)26/h2-8,18H,1H3,(H2,17,25,26)
InChIKeyFPURJKZHWRHHAI-UHFFFAOYSA-N
XLogP1.12
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate?
The IUPAC name of methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate (CID 19858112) is methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate is COC(=O)c1ccc(N(N[N+](=O)[O-])C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate?
The InChIKey is FPURJKZHWRHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O7S/c1-27-15(22)9-2-5-11(6-3-9)19(18-20(23)24)14(21)10-4-7-12(16)13(8-10)28(17,25)26/h2-8,18H,1H3,(H2,17,25,26).
What are the key properties of methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate?
methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate has a molecular weight of 428.81 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoate is sourced from PubChem (CID 19858112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).