2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid

C20H13Br2N3O7S — CID 171978474

IUPAC2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2C(=O)O)c2ncc(Br)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13Br2N3O7S/c1-11-6-7-13(9-17(11)25(29)30)33(31,32)24(18-16(22)8-12(21)10-23-18)19(26)14-4-2-3-5-15(14)20(27)28/h2-10H,1H3,(H,27,28)
InChIKeyQVQQTZCCTUWYAW-UHFFFAOYSA-N
MW599.21 g/mol
LogP4.56
Rot. Bonds6

About 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid

2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid (PubChem CID 171978474) has the molecular formula C20H13Br2N3O7S and a molecular weight of 599.21 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid
PubChem CID171978474
Molecular FormulaC20H13Br2N3O7S
Molecular Weight599.21 g/mol
Exact Mass596.88
IUPAC Name2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2C(=O)O)c2ncc(Br)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H13Br2N3O7S/c1-11-6-7-13(9-17(11)25(29)30)33(31,32)24(18-16(22)8-12(21)10-23-18)19(26)14-4-2-3-5-15(14)20(27)28/h2-10H,1H3,(H,27,28)
InChIKeyQVQQTZCCTUWYAW-UHFFFAOYSA-N
XLogP4.56
TPSA147.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.21
LogP ≤ 54.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid?
The IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid (CID 171978474) is 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid is Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2C(=O)O)c2ncc(Br)cc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid?
The InChIKey is QVQQTZCCTUWYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3O7S/c1-11-6-7-13(9-17(11)25(29)30)33(31,32)24(18-16(22)8-12(21)10-23-18)19(26)14-4-2-3-5-15(14)20(27)28/h2-10H,1H3,(H,27,28).
What are the key properties of 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid?
2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid has a molecular weight of 599.21 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid is sourced from PubChem (CID 171978474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).