(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate

C15H13F2NO4S — CID 39794864

IUPAC(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(C)c(S(=O)(=O)Oc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H13F2NO4S/c1-9-3-4-11(18-10(2)19)7-15(9)23(20,21)22-12-5-6-13(16)14(17)8-12/h3-8H,1-2H3,(H,18,19)
InChIKeyDPAOXGQSRBJUBU-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.00
Rot. Bonds4

About (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate

(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate (PubChem CID 39794864) has the molecular formula C15H13F2NO4S and a molecular weight of 341.34 g/mol. Its IUPAC name is (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
PubChem CID39794864
Molecular FormulaC15H13F2NO4S
Molecular Weight341.34 g/mol
Exact Mass341.05
IUPAC Name(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(C)c(S(=O)(=O)Oc2ccc(F)c(F)c2)c1
InChIInChI=1S/C15H13F2NO4S/c1-9-3-4-11(18-10(2)19)7-15(9)23(20,21)22-12-5-6-13(16)14(17)8-12/h3-8H,1-2H3,(H,18,19)
InChIKeyDPAOXGQSRBJUBU-UHFFFAOYSA-N
XLogP3.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(3,4-difluorophenyl)ethylsulfamoyl]-4-methylphenyl]acetamide
CID 78797689
[4-[(3-acetamido-4-methylphenyl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55784939
3,4-difluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
CID 30451320
(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate
CID 31390719
(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate
CID 39792626
phenyl 5-[(2-cyanoacetyl)amino]-2-methylbenzenesulfonate
CID 168523061
N-(4-acetamidophenyl)-3-(3,4-difluoroanilino)propanamide
CID 109041238
[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 150762538
2-(4-acetamidophenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7203483
N-[4-fluoro-3-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55560089
3-(3-acetamidoanilino)-N-(3,4-difluorophenyl)propanamide
CID 109041188

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate?
The IUPAC name of (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate (CID 39794864) is (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate is CC(=O)Nc1ccc(C)c(S(=O)(=O)Oc2ccc(F)c(F)c2)c1.
What is the InChIKey of (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate?
The InChIKey is DPAOXGQSRBJUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4S/c1-9-3-4-11(18-10(2)19)7-15(9)23(20,21)22-12-5-6-13(16)14(17)8-12/h3-8H,1-2H3,(H,18,19).
What are the key properties of (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate?
(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate has a molecular weight of 341.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate is sourced from PubChem (CID 39794864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).