(4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate

C14H16F2N2O6S — CID 21177670

IUPAC(4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C14H16F2N2O6S/c1-10(19)17-11-2-4-12(5-3-11)24-25(21,22)14(15,16)13(20)18-6-8-23-9-7-18/h2-5H,6-9H2,1H3,(H,17,19)
InChIKeyPJWJWUUBFKPNQW-UHFFFAOYSA-N
MW378.35 g/mol
LogP0.81
Rot. Bonds5

About (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate

(4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate (PubChem CID 21177670) has the molecular formula C14H16F2N2O6S and a molecular weight of 378.35 g/mol. Its IUPAC name is (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate
PubChem CID21177670
Molecular FormulaC14H16F2N2O6S
Molecular Weight378.35 g/mol
Exact Mass378.07
IUPAC Name(4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C14H16F2N2O6S/c1-10(19)17-11-2-4-12(5-3-11)24-25(21,22)14(15,16)13(20)18-6-8-23-9-7-18/h2-5H,6-9H2,1H3,(H,17,19)
InChIKeyPJWJWUUBFKPNQW-UHFFFAOYSA-N
XLogP0.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
CID 7203468
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide;hydrate
CID 139069446
(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate
CID 3356438
(4-acetamidophenyl) 2-(morpholin-4-ylmethyl)benzoate
CID 14857757
2,2-difluoro-1-morpholin-4-yl-2-morpholin-4-ylsulfonylethanone
CID 1356929
(2S)-2-acetamido-N-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 40542048
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
CID 86600253
N-[4-[methylsulfonyl-(3-morpholin-4-yl-3-oxopropyl)amino]phenyl]acetamide
CID 113145513
N-[4-[[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]acetamide
CID 29132728
[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]phenyl] acetate
CID 1164288
(4-acetamidophenyl) 6-morpholin-4-ylpyridine-3-carboxylate
CID 37325010
N-(3-acetamidophenyl)morpholine-4-carboxamide
CID 3707113

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate?
The IUPAC name of (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate (CID 21177670) is (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate?
The canonical SMILES for (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(=O)N2CCOCC2)cc1.
What is the InChIKey of (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate?
The InChIKey is PJWJWUUBFKPNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O6S/c1-10(19)17-11-2-4-12(5-3-11)24-25(21,22)14(15,16)13(20)18-6-8-23-9-7-18/h2-5H,6-9H2,1H3,(H,17,19).
What are the key properties of (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate?
(4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate has a molecular weight of 378.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1,1-difluoro-2-morpholin-4-yl-2-oxoethanesulfonate is sourced from PubChem (CID 21177670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).