[4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium

C18H23FN3O4S+ — CID 117072122

IUPAC[4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)[C@H](C)C(=O)NO)ccc1F
InChIInChI=1S/C18H22FN3O4S/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeyCWTKLEFNKQTFGU-CYBMUJFWSA-O
MW396.46 g/mol
LogP0.96
Rot. Bonds7

About [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium

[4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium (PubChem CID 117072122) has the molecular formula C18H23FN3O4S+ and a molecular weight of 396.46 g/mol. Its IUPAC name is [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium.

Molecular Properties

Compound Name[4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium
PubChem CID117072122
Molecular FormulaC18H23FN3O4S+
Molecular Weight396.46 g/mol
Exact Mass396.14
IUPAC Name[4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)[C@H](C)C(=O)NO)ccc1F
InChIInChI=1S/C18H22FN3O4S/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeyCWTKLEFNKQTFGU-CYBMUJFWSA-O
XLogP0.96
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium with MolForge

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Related Compounds

(2R)-2-[[4-(acetamidomethyl)phenyl]methyl-(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxypropanamide
CID 122196501
(2R)-2-[3-aminopropyl-(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxypropanamide
CID 122196499
(2R)-2-[6-aminohexyl-(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxypropanamide;hydrochloride
CID 122196492
(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 101015317
(2S)-N-hydroxy-2-[(4-nitrophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanamide
CID 101015307
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
(2S)-N-hydroxy-3-methyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 100984443
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-hydroxypropanamide
CID 23645796
tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
CID 101074327
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxy-3-phenylpropanamide
CID 10247434
4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 20967392
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium?
The IUPAC name of [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium (CID 117072122) is [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium.
What is the SMILES notation for [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium?
The canonical SMILES for [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium is Cc1cc(S(=O)(=O)N(Cc2ccc(C[NH3+])cc2)[C@H](C)C(=O)NO)ccc1F.
What is the InChIKey of [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium?
The InChIKey is CWTKLEFNKQTFGU-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H22FN3O4S/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/p+1/t13-/m1/s1.
What are the key properties of [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium?
[4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium has a molecular weight of 396.46 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]phenyl]methylazanium is sourced from PubChem (CID 117072122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).