sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide

C15H12BrN2NaO3S — CID 23703162

IUPACsodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide
SMILESCc1cc(Br)ccc1C(=O)[N-]S(=O)(=O)/C=C/c1cccnc1.[Na+]
InChIInChI=1S/C15H13BrN2O3S.Na/c1-11-9-13(16)4-5-14(11)15(19)18-22(20,21)8-6-12-3-2-7-17-10-12;/h2-10H,1H3,(H,18,19);/q;+1/p-1/b8-6+;
InChIKeySZYSSVUYYHFIMN-WVLIHFOGSA-M
MW403.23 g/mol
LogP0.67
Rot. Bonds4

About sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide

sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide (PubChem CID 23703162) has the molecular formula C15H12BrN2NaO3S and a molecular weight of 403.23 g/mol. Its IUPAC name is sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide
PubChem CID23703162
Molecular FormulaC15H12BrN2NaO3S
Molecular Weight403.23 g/mol
Exact Mass401.96
IUPAC Namesodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide
SMILESCc1cc(Br)ccc1C(=O)[N-]S(=O)(=O)/C=C/c1cccnc1.[Na+]
InChIInChI=1S/C15H13BrN2O3S.Na/c1-11-9-13(16)4-5-14(11)15(19)18-22(20,21)8-6-12-3-2-7-17-10-12;/h2-10H,1H3,(H,18,19);/q;+1/p-1/b8-6+;
InChIKeySZYSSVUYYHFIMN-WVLIHFOGSA-M
XLogP0.67
TPSA78.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide?
The IUPAC name of sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide (CID 23703162) is sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide.
What is the SMILES notation for sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide?
The canonical SMILES for sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide is Cc1cc(Br)ccc1C(=O)[N-]S(=O)(=O)/C=C/c1cccnc1.[Na+].
What is the InChIKey of sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide?
The InChIKey is SZYSSVUYYHFIMN-WVLIHFOGSA-M. The full InChI is InChI=1S/C15H13BrN2O3S.Na/c1-11-9-13(16)4-5-14(11)15(19)18-22(20,21)8-6-12-3-2-7-17-10-12;/h2-10H,1H3,(H,18,19);/q;+1/p-1/b8-6+;.
What are the key properties of sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide?
sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide has a molecular weight of 403.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-bromo-2-methylbenzoyl)-[(E)-2-pyridin-3-ylethenyl]sulfonylazanide is sourced from PubChem (CID 23703162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).