(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate

C16H15NO5S — CID 24525642

IUPAC(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1ccc(S(=O)(=O)Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C16H15NO5S/c1-11(18)13-4-3-5-14(10-13)22-23(20,21)15-8-6-12(7-9-15)16(19)17-2/h3-10H,1-2H3,(H,17,19)
InChIKeySVGDHVHIWDVHPA-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.02
Rot. Bonds5

About (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate

(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate (PubChem CID 24525642) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
PubChem CID24525642
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1ccc(S(=O)(=O)Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C16H15NO5S/c1-11(18)13-4-3-5-14(10-13)22-23(20,21)15-8-6-12(7-9-15)16(19)17-2/h3-10H,1-2H3,(H,17,19)
InChIKeySVGDHVHIWDVHPA-UHFFFAOYSA-N
XLogP2.02
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
CID 24525725
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
CID 55908463
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
(4-pyridin-2-yloxyphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24656955
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821065
(3-acetylphenyl) 1-benzylpyrazole-4-sulfonate
CID 86870349
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
[3-(benzylcarbamoyl)phenyl] 4-fluorobenzenesulfonate
CID 31391254
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
The IUPAC name of (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate (CID 24525642) is (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate.
What is the SMILES notation for (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
The canonical SMILES for (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate is CNC(=O)c1ccc(S(=O)(=O)Oc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
The InChIKey is SVGDHVHIWDVHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-11(18)13-4-3-5-14(10-13)22-23(20,21)15-8-6-12(7-9-15)16(19)17-2/h3-10H,1-2H3,(H,17,19).
What are the key properties of (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate?
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate has a molecular weight of 333.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 24525642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).