5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid

C14H11BrN2O7S — CID 21065061

IUPAC5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O7S/c1-24-13-5-3-9(7-12(13)17(20)21)25(22,23)16-11-4-2-8(15)6-10(11)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKeyYEPQTQLZFISXRB-UHFFFAOYSA-N
MW431.22 g/mol
LogP2.86
Rot. Bonds6

About 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid

5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 21065061) has the molecular formula C14H11BrN2O7S and a molecular weight of 431.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID21065061
Molecular FormulaC14H11BrN2O7S
Molecular Weight431.22 g/mol
Exact Mass429.95
IUPAC Name5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O7S/c1-24-13-5-3-9(7-12(13)17(20)21)25(22,23)16-11-4-2-8(15)6-10(11)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKeyYEPQTQLZFISXRB-UHFFFAOYSA-N
XLogP2.86
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 71878117
5-bromo-2-methoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 2994913
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 121315036
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
4-methoxy-N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-nitrobenzenesulfonamide
CID 26966142
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid (CID 21065061) is 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid is COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is YEPQTQLZFISXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O7S/c1-24-13-5-3-9(7-12(13)17(20)21)25(22,23)16-11-4-2-8(15)6-10(11)14(18)19/h2-7,16H,1H3,(H,18,19).
What are the key properties of 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid?
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 431.22 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 21065061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).