(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate

C16H16N2O7S2 — CID 57013358

IUPAC(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate
SMILESCC(=O)Nc1cccc(S(=O)(=O)OS(=O)(=O)c2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C16H16N2O7S2/c1-11(19)17-13-5-3-7-15(9-13)26(21,22)25-27(23,24)16-8-4-6-14(10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)
InChIKeyIHLHUKDAYKFREI-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.70
Rot. Bonds6

About (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate

(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate (PubChem CID 57013358) has the molecular formula C16H16N2O7S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate.

Molecular Properties

Compound Name(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate
PubChem CID57013358
Molecular FormulaC16H16N2O7S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Name(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate
SMILESCC(=O)Nc1cccc(S(=O)(=O)OS(=O)(=O)c2cccc(NC(C)=O)c2)c1
InChIInChI=1S/C16H16N2O7S2/c1-11(19)17-13-5-3-7-15(9-13)26(21,22)25-27(23,24)16-8-4-6-14(10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)
InChIKeyIHLHUKDAYKFREI-UHFFFAOYSA-N
XLogP1.70
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(benzenesulfonyl)phenyl]acetamide;molecular hydrogen
CID 142001104
N-[3-(4,5-dihydroxy-2-methylphenyl)sulfonylphenyl]acetamide
CID 23312094
4-acetamido-N-(3-sulfamoylphenyl)benzamide
CID 4067351
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
2-(3-acetamidophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9354192
N-[3-(cyclohexylsulfamoyl)phenyl]acetamide
CID 47314930
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
N-(3-methylphenyl)acetamide
CID 10843
methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate
CID 59464563
N-[3-(2-aminoethylsulfamoyl)phenyl]-2-methoxypropanamide
CID 119466051
N-[3-(naphthalen-2-ylcarbamoylsulfamoyl)phenyl]acetamide
CID 139878374
N-[3-[(1-phenylcyclopropyl)sulfamoyl]phenyl]acetamide
CID 110446289

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate?
The IUPAC name of (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate (CID 57013358) is (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate.
What is the SMILES notation for (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate?
The canonical SMILES for (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate is CC(=O)Nc1cccc(S(=O)(=O)OS(=O)(=O)c2cccc(NC(C)=O)c2)c1.
What is the InChIKey of (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate?
The InChIKey is IHLHUKDAYKFREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S2/c1-11(19)17-13-5-3-7-15(9-13)26(21,22)25-27(23,24)16-8-4-6-14(10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20).
What are the key properties of (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate?
(3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate has a molecular weight of 412.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl)sulfonyl 3-acetamidobenzenesulfonate is sourced from PubChem (CID 57013358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).