methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C17H17N2O6S- — CID 163167177

IUPACmethyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(N([O-])O)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N2O6S/c1-11-6-8-14(9-7-11)26(23,24)18-15(16(18)17(20)25-2)12-4-3-5-13(10-12)19(21)22/h3-10,15-16,21H,1-2H3/q-1/t15-,16+,18?/m0/s1
InChIKeyBJURSYNCHFHFQB-SWQDIRLTSA-N
MW377.40 g/mol
LogP1.98
Rot. Bonds5

About methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 163167177) has the molecular formula C17H17N2O6S- and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID163167177
Molecular FormulaC17H17N2O6S-
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Namemethyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(N([O-])O)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N2O6S/c1-11-6-8-14(9-7-11)26(23,24)18-15(16(18)17(20)25-2)12-4-3-5-13(10-12)19(21)22/h3-10,15-16,21H,1-2H3/q-1/t15-,16+,18?/m0/s1
InChIKeyBJURSYNCHFHFQB-SWQDIRLTSA-N
XLogP1.98
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330824
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
methyl (2S,4R,5S)-4-iodo-1-(4-methylphenyl)sulfonyl-5-propylpyrrolidine-2-carboxylate
CID 15408066
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 163167177) is methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is COC(=O)[C@H]1[C@H](c2cccc(N([O-])O)c2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is BJURSYNCHFHFQB-SWQDIRLTSA-N. The full InChI is InChI=1S/C17H17N2O6S/c1-11-6-8-14(9-7-11)26(23,24)18-15(16(18)17(20)25-2)12-4-3-5-13(10-12)19(21)22/h3-10,15-16,21H,1-2H3/q-1/t15-,16+,18?/m0/s1.
What are the key properties of methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 163167177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).