(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide

C22H24N4O6S — CID 122513871

IUPAC(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCC(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1)NO
InChIInChI=1S/C22H24N4O6S/c27-21(24-29)8-5-15-3-1-2-4-19(15)26-11-9-16(10-12-26)25-33(30,31)17-6-7-20-18(13-17)23-22(28)14-32-20/h1-8,13,16,25,29H,9-12,14H2,(H,23,28)(H,24,27)/b8-5+
InChIKeyKYBDHMYQZLSSGC-VMPITWQZSA-N
MW472.52 g/mol
LogP1.48
Rot. Bonds6

About (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 122513871) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID122513871
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1N1CCC(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1)NO
InChIInChI=1S/C22H24N4O6S/c27-21(24-29)8-5-15-3-1-2-4-19(15)26-11-9-16(10-12-26)25-33(30,31)17-6-7-20-18(13-17)23-22(28)14-32-20/h1-8,13,16,25,29H,9-12,14H2,(H,23,28)(H,24,27)/b8-5+
InChIKeyKYBDHMYQZLSSGC-VMPITWQZSA-N
XLogP1.48
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 33346649
4-(cyclopropylsulfamoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 55379171
(E)-3-[2-[4-[(4-chloro-2-fluorophenyl)methylsulfonylamino]piperidin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122514160
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 56756136
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
(E)-3-[2-(4-formylpiperazin-1-yl)phenyl]-N-hydroxyprop-2-enamide
CID 166920810
N-[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 59626901
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 35530170
3-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 55533528
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide (CID 122513871) is (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1N1CCC(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is KYBDHMYQZLSSGC-VMPITWQZSA-N. The full InChI is InChI=1S/C22H24N4O6S/c27-21(24-29)8-5-15-3-1-2-4-19(15)26-11-9-16(10-12-26)25-33(30,31)17-6-7-20-18(13-17)23-22(28)14-32-20/h1-8,13,16,25,29H,9-12,14H2,(H,23,28)(H,24,27)/b8-5+.
What are the key properties of (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 472.52 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122513871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).