3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride

C15H12F2N2O4S — CID 136532172

IUPAC3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride
SMILESCC(=O)Nc1cc(C(=O)Nc2cccc(S(=O)(=O)F)c2)ccc1F
InChIInChI=1S/C15H12F2N2O4S/c1-9(20)18-14-7-10(5-6-13(14)16)15(21)19-11-3-2-4-12(8-11)24(17,22)23/h2-8H,1H3,(H,18,20)(H,19,21)
InChIKeyMGVWGWWQGFCOMJ-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.69
Rot. Bonds4

About 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride

3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride (PubChem CID 136532172) has the molecular formula C15H12F2N2O4S and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride
PubChem CID136532172
Molecular FormulaC15H12F2N2O4S
Molecular Weight354.33 g/mol
Exact Mass354.05
IUPAC Name3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride
SMILESCC(=O)Nc1cc(C(=O)Nc2cccc(S(=O)(=O)F)c2)ccc1F
InChIInChI=1S/C15H12F2N2O4S/c1-9(20)18-14-7-10(5-6-13(14)16)15(21)19-11-3-2-4-12(8-11)24(17,22)23/h2-8H,1H3,(H,18,20)(H,19,21)
InChIKeyMGVWGWWQGFCOMJ-UHFFFAOYSA-N
XLogP2.69
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride?
The IUPAC name of 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride (CID 136532172) is 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride?
The canonical SMILES for 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride is CC(=O)Nc1cc(C(=O)Nc2cccc(S(=O)(=O)F)c2)ccc1F.
What is the InChIKey of 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride?
The InChIKey is MGVWGWWQGFCOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4S/c1-9(20)18-14-7-10(5-6-13(14)16)15(21)19-11-3-2-4-12(8-11)24(17,22)23/h2-8H,1H3,(H,18,20)(H,19,21).
What are the key properties of 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride?
3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride has a molecular weight of 354.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamido-4-fluorobenzoyl)amino]benzenesulfonyl fluoride is sourced from PubChem (CID 136532172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).