[2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium

C13H20FN4O5S+ — CID 6539693

IUPAC[2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium
SMILESCc1cc(S(=O)(=O)N[C@H](CCNC(=O)C[NH3+])C(=O)NO)ccc1F
InChIInChI=1S/C13H19FN4O5S/c1-8-6-9(2-3-10(8)14)24(22,23)18-11(13(20)17-21)4-5-16-12(19)7-15/h2-3,6,11,18,21H,4-5,7,15H2,1H3,(H,16,19)(H,17,20)/p+1/t11-/m1/s1
InChIKeyQQBLPCWXUNQXJP-LLVKDONJSA-O
MW363.39 g/mol
LogP-1.97
Rot. Bonds8

About [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium

[2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium (PubChem CID 6539693) has the molecular formula C13H20FN4O5S+ and a molecular weight of 363.39 g/mol. Its IUPAC name is [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium
PubChem CID6539693
Molecular FormulaC13H20FN4O5S+
Molecular Weight363.39 g/mol
Exact Mass363.11
IUPAC Name[2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium
SMILESCc1cc(S(=O)(=O)N[C@H](CCNC(=O)C[NH3+])C(=O)NO)ccc1F
InChIInChI=1S/C13H19FN4O5S/c1-8-6-9(2-3-10(8)14)24(22,23)18-11(13(20)17-21)4-5-16-12(19)7-15/h2-3,6,11,18,21H,4-5,7,15H2,1H3,(H,16,19)(H,17,20)/p+1/t11-/m1/s1
InChIKeyQQBLPCWXUNQXJP-LLVKDONJSA-O
XLogP-1.97
TPSA152.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium (CID 6539693) is [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium is Cc1cc(S(=O)(=O)N[C@H](CCNC(=O)C[NH3+])C(=O)NO)ccc1F.
What is the InChIKey of [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium?
The InChIKey is QQBLPCWXUNQXJP-LLVKDONJSA-O. The full InChI is InChI=1S/C13H19FN4O5S/c1-8-6-9(2-3-10(8)14)24(22,23)18-11(13(20)17-21)4-5-16-12(19)7-15/h2-3,6,11,18,21H,4-5,7,15H2,1H3,(H,16,19)(H,17,20)/p+1/t11-/m1/s1.
What are the key properties of [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium?
[2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium has a molecular weight of 363.39 g/mol, XLogP of -1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 6539693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).