trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride

C14H21ClN2O4S — CID 110191794

IUPACtrimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C[N+](C)(C)C)OC2=O)cc1.[Cl-]
InChIInChI=1S/C14H21N2O4S.ClH/c1-11-5-7-13(8-6-11)21(18,19)15-9-12(20-14(15)17)10-16(2,3)4;/h5-8,12H,9-10H2,1-4H3;1H/q+1;/p-1/t12-;/m1./s1
InChIKeyFVXRAFKIBRWMEK-UTONKHPSSA-M
MW348.85 g/mol
LogP-1.79
Rot. Bonds4

About trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride

trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride (PubChem CID 110191794) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride
PubChem CID110191794
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Nametrimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C[N+](C)(C)C)OC2=O)cc1.[Cl-]
InChIInChI=1S/C14H21N2O4S.ClH/c1-11-5-7-13(8-6-11)21(18,19)15-9-12(20-14(15)17)10-16(2,3)4;/h5-8,12H,9-10H2,1-4H3;1H/q+1;/p-1/t12-;/m1./s1
InChIKeyFVXRAFKIBRWMEK-UTONKHPSSA-M
XLogP-1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(azidomethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10266556
(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101003111
3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101020823
4-(bromomethyl)-3,3-difluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10832806
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
[(5S)-2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 2793770
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(4S)-5-(4-methylphenyl)sulfonyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 91735833
(3aS,9bS)-5-(4-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydrofuro[3,2-c]quinolin-2-one
CID 101430135
(2S)-N,N-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178459

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride?
The IUPAC name of trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride (CID 110191794) is trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride.
What is the SMILES notation for trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride?
The canonical SMILES for trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride is Cc1ccc(S(=O)(=O)N2C[C@H](C[N+](C)(C)C)OC2=O)cc1.[Cl-].
What is the InChIKey of trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride?
The InChIKey is FVXRAFKIBRWMEK-UTONKHPSSA-M. The full InChI is InChI=1S/C14H21N2O4S.ClH/c1-11-5-7-13(8-6-11)21(18,19)15-9-12(20-14(15)17)10-16(2,3)4;/h5-8,12H,9-10H2,1-4H3;1H/q+1;/p-1/t12-;/m1./s1.
What are the key properties of trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride?
trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride has a molecular weight of 348.85 g/mol, XLogP of -1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(5S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium chloride is sourced from PubChem (CID 110191794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).