1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone

C16H16N2O4S — CID 70497889

IUPAC1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone
SMILESCC(=O)c1c(N)ccc(S(=O)(=O)c2ccc(N)cc2)c1C(C)=O
InChIInChI=1S/C16H16N2O4S/c1-9(19)15-13(18)7-8-14(16(15)10(2)20)23(21,22)12-5-3-11(17)4-6-12/h3-8H,17-18H2,1-2H3
InChIKeyDOCQMPMSLIJPMJ-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.09
Rot. Bonds4

About 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone

1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone (PubChem CID 70497889) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone
PubChem CID70497889
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone
SMILESCC(=O)c1c(N)ccc(S(=O)(=O)c2ccc(N)cc2)c1C(C)=O
InChIInChI=1S/C16H16N2O4S/c1-9(19)15-13(18)7-8-14(16(15)10(2)20)23(21,22)12-5-3-11(17)4-6-12/h3-8H,17-18H2,1-2H3
InChIKeyDOCQMPMSLIJPMJ-UHFFFAOYSA-N
XLogP2.09
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone (CID 70497889) is 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone is CC(=O)c1c(N)ccc(S(=O)(=O)c2ccc(N)cc2)c1C(C)=O.
What is the InChIKey of 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone?
The InChIKey is DOCQMPMSLIJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-9(19)15-13(18)7-8-14(16(15)10(2)20)23(21,22)12-5-3-11(17)4-6-12/h3-8H,17-18H2,1-2H3.
What are the key properties of 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone?
1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone has a molecular weight of 332.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-6-amino-3-(4-aminophenyl)sulfonylphenyl]ethanone is sourced from PubChem (CID 70497889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).