2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium

C12H19FN3O5S+ — CID 6539699

IUPAC2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium
SMILESCc1cc(S(=O)(=O)N[C@H](COCC[NH3+])C(=O)NO)ccc1F
InChIInChI=1S/C12H18FN3O5S/c1-8-6-9(2-3-10(8)13)22(19,20)16-11(12(17)15-18)7-21-5-4-14/h2-3,6,11,16,18H,4-5,7,14H2,1H3,(H,15,17)/p+1/t11-/m1/s1
InChIKeyHILUSRJWXMAMNN-LLVKDONJSA-O
MW336.37 g/mol
LogP-1.46
Rot. Bonds8

About 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium

2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium (PubChem CID 6539699) has the molecular formula C12H19FN3O5S+ and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium.

Molecular Properties

Compound Name2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium
PubChem CID6539699
Molecular FormulaC12H19FN3O5S+
Molecular Weight336.37 g/mol
Exact Mass336.10
IUPAC Name2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium
SMILESCc1cc(S(=O)(=O)N[C@H](COCC[NH3+])C(=O)NO)ccc1F
InChIInChI=1S/C12H18FN3O5S/c1-8-6-9(2-3-10(8)13)22(19,20)16-11(12(17)15-18)7-21-5-4-14/h2-3,6,11,16,18H,4-5,7,14H2,1H3,(H,15,17)/p+1/t11-/m1/s1
InChIKeyHILUSRJWXMAMNN-LLVKDONJSA-O
XLogP-1.46
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium?
The IUPAC name of 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium (CID 6539699) is 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium.
What is the SMILES notation for 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium?
The canonical SMILES for 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium is Cc1cc(S(=O)(=O)N[C@H](COCC[NH3+])C(=O)NO)ccc1F.
What is the InChIKey of 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium?
The InChIKey is HILUSRJWXMAMNN-LLVKDONJSA-O. The full InChI is InChI=1S/C12H18FN3O5S/c1-8-6-9(2-3-10(8)13)22(19,20)16-11(12(17)15-18)7-21-5-4-14/h2-3,6,11,16,18H,4-5,7,14H2,1H3,(H,15,17)/p+1/t11-/m1/s1.
What are the key properties of 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium?
2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium has a molecular weight of 336.37 g/mol, XLogP of -1.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(4-fluoro-3-methylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropoxy]ethylazanium is sourced from PubChem (CID 6539699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).