methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate

C18H19NO5S2 — CID 100991710

IUPACmethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(S(C)(=O)=O)cc2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO5S2/c1-12-4-8-14(9-5-12)25(21)19-16(17(19)18(20)24-2)13-6-10-15(11-7-13)26(3,22)23/h4-11,16-17H,1-3H3/t16-,17-,19?,25?/m0/s1
InChIKeyVXGPGQIXURKGEZ-BAQAUFEZSA-N
MW393.49 g/mol
LogP2.02
Rot. Bonds5

About methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate

methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate (PubChem CID 100991710) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
PubChem CID100991710
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccc(S(C)(=O)=O)cc2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO5S2/c1-12-4-8-14(9-5-12)25(21)19-16(17(19)18(20)24-2)13-6-10-15(11-7-13)26(3,22)23/h4-11,16-17H,1-3H3/t16-,17-,19?,25?/m0/s1
InChIKeyVXGPGQIXURKGEZ-BAQAUFEZSA-N
XLogP2.02
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-3-(4-methoxyphenyl)-1-[(S)-(4-methylphenyl)sulfinyl]aziridine-2-carboxylate
CID 10831373
methyl 3-[4-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163165098
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
CID 19067230
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
CID 101422314
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl (2R,3S)-3-[3-[hydroxy(oxido)amino]phenyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 163167177
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
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-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330824
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate (CID 100991710) is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate is COC(=O)[C@@H]1[C@H](c2ccc(S(C)(=O)=O)cc2)N1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
The InChIKey is VXGPGQIXURKGEZ-BAQAUFEZSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-12-4-8-14(9-5-12)25(21)19-16(17(19)18(20)24-2)13-6-10-15(11-7-13)26(3,22)23/h4-11,16-17H,1-3H3/t16-,17-,19?,25?/m0/s1.
What are the key properties of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate?
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-(4-methylsulfonylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 100991710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).