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

C17H17N2O6S- — CID 163165098

IUPACmethyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(N([O-])O)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N2O6S/c1-11-3-9-14(10-4-11)26(23,24)18-15(16(18)17(20)25-2)12-5-7-13(8-6-12)19(21)22/h3-10,15-16,21H,1-2H3/q-1
InChIKeyGNXJUTMRUNQXPC-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.98
Rot. Bonds5

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

methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 163165098) has the molecular formula C17H17N2O6S- and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID163165098
Molecular FormulaC17H17N2O6S-
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Namemethyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(N([O-])O)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N2O6S/c1-11-3-9-14(10-4-11)26(23,24)18-15(16(18)17(20)25-2)12-5-7-13(8-6-12)19(21)22/h3-10,15-16,21H,1-2H3/q-1
InChIKeyGNXJUTMRUNQXPC-UHFFFAOYSA-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 (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330824
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
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
2,2-dimethyl-1-[(2R,3S)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]propan-1-one
CID 15206931
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
CID 100991710
ethyl (E)-2-[(2S,3R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-3-phenylprop-2-enoate
CID 177447242
dimethyl 2-[1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridin-2-yl]pentylidene]propanedioate
CID 102207925

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 163165098) is methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is COC(=O)C1C(c2ccc(N([O-])O)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is GNXJUTMRUNQXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2O6S/c1-11-3-9-14(10-4-11)26(23,24)18-15(16(18)17(20)25-2)12-5-7-13(8-6-12)19(21)22/h3-10,15-16,21H,1-2H3/q-1.
What are the key properties of methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
methyl 3-[4-[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 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 163165098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).