sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide

C19H14BrN2NaO4S — CID 25002003

IUPACsodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide
SMILESCc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c(Br)c1.[Na+]
InChIInChI=1S/C19H15BrN2O4S.Na/c1-13-7-9-16(17(20)11-13)19(23)22-27(24,25)15-8-10-18(21-12-15)26-14-5-3-2-4-6-14;/h2-12H,1H3,(H,22,23);/q;+1/p-1
InChIKeyXHEZGFFCWLZIFD-UHFFFAOYSA-M
MW469.29 g/mol
LogP1.85
Rot. Bonds5

About sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide

sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide (PubChem CID 25002003) has the molecular formula C19H14BrN2NaO4S and a molecular weight of 469.29 g/mol. Its IUPAC name is sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide.

Molecular Properties

Compound Namesodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide
PubChem CID25002003
Molecular FormulaC19H14BrN2NaO4S
Molecular Weight469.29 g/mol
Exact Mass467.98
IUPAC Namesodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide
SMILESCc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c(Br)c1.[Na+]
InChIInChI=1S/C19H15BrN2O4S.Na/c1-13-7-9-16(17(20)11-13)19(23)22-27(24,25)15-8-10-18(21-12-15)26-14-5-3-2-4-6-14;/h2-12H,1H3,(H,22,23);/q;+1/p-1
InChIKeyXHEZGFFCWLZIFD-UHFFFAOYSA-M
XLogP1.85
TPSA87.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide?
The IUPAC name of sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide (CID 25002003) is sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide.
What is the SMILES notation for sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide?
The canonical SMILES for sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide is Cc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Oc3ccccc3)nc2)c(Br)c1.[Na+].
What is the InChIKey of sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide?
The InChIKey is XHEZGFFCWLZIFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15BrN2O4S.Na/c1-13-7-9-16(17(20)11-13)19(23)22-27(24,25)15-8-10-18(21-12-15)26-14-5-3-2-4-6-14;/h2-12H,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide?
sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide has a molecular weight of 469.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-bromo-4-methylbenzoyl)-[(6-phenoxy-3-pyridinyl)sulfonyl]azanide is sourced from PubChem (CID 25002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).