4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid

C14H11ClN4O7S — CID 19858132

IUPAC4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)N(N[N+](=O)[O-])c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C14H11ClN4O7S/c15-11-6-3-9(7-12(11)27(16,25)26)13(20)18(17-19(23)24)10-4-1-8(2-5-10)14(21)22/h1-7,17H,(H,21,22)(H2,16,25,26)
InChIKeyIPJUJZXORPMYJK-UHFFFAOYSA-N
MW414.78 g/mol
LogP1.03
Rot. Bonds6

About 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid

4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid (PubChem CID 19858132) has the molecular formula C14H11ClN4O7S and a molecular weight of 414.78 g/mol. Its IUPAC name is 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid
PubChem CID19858132
Molecular FormulaC14H11ClN4O7S
Molecular Weight414.78 g/mol
Exact Mass414.00
IUPAC Name4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)N(N[N+](=O)[O-])c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C14H11ClN4O7S/c15-11-6-3-9(7-12(11)27(16,25)26)13(20)18(17-19(23)24)10-4-1-8(2-5-10)14(21)22/h1-7,17H,(H,21,22)(H2,16,25,26)
InChIKeyIPJUJZXORPMYJK-UHFFFAOYSA-N
XLogP1.03
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid?
The IUPAC name of 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid (CID 19858132) is 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid?
The canonical SMILES for 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid is NS(=O)(=O)c1cc(C(=O)N(N[N+](=O)[O-])c2ccc(C(=O)O)cc2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid?
The InChIKey is IPJUJZXORPMYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O7S/c15-11-6-3-9(7-12(11)27(16,25)26)13(20)18(17-19(23)24)10-4-1-8(2-5-10)14(21)22/h1-7,17H,(H,21,22)(H2,16,25,26).
What are the key properties of 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid?
4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid has a molecular weight of 414.78 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-sulfamoylbenzoyl)-nitramidoamino]benzoic acid is sourced from PubChem (CID 19858132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).